@MOLECULE FDBD01439 221 228 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl -3.4581 5.8115 0.3930 Cl 1 UNK -0.0835 2 O 10.0188 -7.7177 -1.2341 O.2 1 UNK -0.2735 3 O1 10.9185 -10.4437 -0.2204 O.2 1 UNK -0.2738 4 O2 10.8419 -4.6413 2.3212 O.2 1 UNK -0.2738 5 O3 10.5054 -13.4467 0.6271 O.2 1 UNK -0.2740 6 O4 11.4699 -1.1427 -0.0592 O.2 1 UNK -0.2738 7 O5 12.2255 2.1434 3.3558 O.2 1 UNK -0.2738 8 O6 9.5094 4.5616 -0.2302 O.2 1 UNK -0.2737 9 O7 8.0509 1.3805 -0.9842 O.3 1 UNK -0.3927 10 O8 6.6119 5.9204 0.3912 O.2 1 UNK -0.2738 11 O9 3.8402 5.6961 0.2955 O.2 1 UNK -0.2738 12 O10 17.6348 -3.5699 -1.4783 O.2 1 UNK -0.2527 13 O11 1.8053 10.2624 0.4107 O.2 1 UNK -0.2738 14 O12 17.3855 6.1364 1.0328 O.2 1 UNK -0.2734 15 O13 18.6920 10.0438 -2.8870 O.2 1 UNK -0.2753 16 O14 2.5339 12.1694 2.8047 O.2 1 UNK -0.2761 17 O15 21.5457 7.9010 -0.1844 O.2 1 UNK -0.2524 18 N 8.8301 -8.8704 0.2987 N.am 1 UNK -0.2884 19 N1 10.6408 -5.6615 0.3101 N.am 1 UNK -0.3025 20 N2 9.7572 -11.9471 -1.4536 N.am 1 UNK -0.3027 21 N3 12.3312 -2.6136 1.4269 N.am 1 UNK -0.3025 22 N4 5.1610 -7.9333 -1.2055 N.4 1 UNK 0.2288 23 N5 12.3873 -14.2359 -0.3231 N.am 1 UNK -0.3278 24 N6 11.7415 0.9967 1.4587 N.am 1 UNK -0.3022 25 N7 9.6966 3.0414 1.4389 N.am 1 UNK -0.3021 26 N8 6.9341 4.0073 -0.7712 N.am 1 UNK -0.3006 27 N9 17.0125 -1.5172 -2.2040 N.am 1 UNK -0.2696 28 N10 4.7684 6.8826 -1.4160 N.am 1 UNK -0.3022 29 N11 15.7296 7.6282 0.5491 N.am 1 UNK -0.2840 30 N12 3.6899 9.0600 0.0503 N.am 1 UNK -0.3022 31 N13 3.0368 12.6182 0.6424 N.am 1 UNK -0.3039 32 N14 18.3729 -2.8799 -3.4558 N.am 1 UNK -0.3131 33 N15 19.3780 7.7157 0.2866 N.am 1 UNK -0.2873 34 N16 1.5611 3.7037 -1.7208 N.ar 1 UNK -0.2630 35 N17 20.1388 8.9901 -1.5202 N.am 1 UNK -0.2401 36 C 8.6224 -9.9939 -0.5919 C.3 1 UNK 0.1023 37 C1 7.5753 -10.8177 0.1826 C.3 1 UNK -0.0243 38 C2 7.5501 -10.2844 1.6318 C.3 1 UNK -0.0350 39 C3 8.2715 -8.9228 1.6335 C.3 1 UNK 0.0156 40 C4 9.5252 -7.7894 -0.1197 C.2 1 UNK 0.2365 41 C5 9.6918 -6.6317 0.8297 C.3 1 UNK 0.0996 42 C6 9.8752 -10.8128 -0.7362 C.2 1 UNK 0.2342 43 C7 8.3304 -5.9563 1.0940 C.3 1 UNK -0.0258 44 C8 7.7844 -5.3353 -0.2064 C.3 1 UNK -0.0461 45 C9 6.3875 -5.9045 -0.5194 C.3 1 UNK -0.0125 46 C10 12.0902 -3.7315 0.5322 C.3 1 UNK 0.0996 47 C11 11.1344 -4.7205 1.1386 C.2 1 UNK 0.2340 48 C12 10.9173 -12.8052 -1.6182 C.3 1 UNK 0.0964 49 C13 13.4138 -4.3917 0.0930 C.3 1 UNK -0.0236 50 C14 6.4876 -7.4070 -0.8498 C.3 1 UNK -0.0334 51 C15 14.2912 -4.7629 1.3058 C.3 1 UNK -0.0446 52 C16 10.6383 -13.8317 -2.7318 C.3 1 UNK -0.0381 53 C17 11.2471 -13.5231 -0.3389 C.2 1 UNK 0.2306 54 C18 15.7150 -5.0881 0.8188 C.3 1 UNK -0.0626 55 C19 13.7129 -5.9980 2.0222 C.3 1 UNK -0.0626 56 C20 4.3161 -8.0644 -0.0087 C.3 1 UNK -0.0284 57 C21 11.9821 -1.3776 1.0237 C.2 1 UNK 0.2343 58 C22 12.2612 -0.2538 1.9847 C.3 1 UNK 0.1034 59 C23 13.7623 -0.1337 2.3270 C.3 1 UNK -0.0007 60 C24 2.8413 -8.1762 -0.4370 C.3 1 UNK -0.0219 61 C25 4.7152 -9.3245 0.7809 C.3 1 UNK -0.0219 62 C26 14.6373 -0.4836 1.1281 C.ar 1 UNK -0.0450 63 C27 11.7491 2.1002 2.2321 C.2 1 UNK 0.2343 64 C28 11.1097 3.3126 1.6170 C.3 1 UNK 0.1034 65 C29 11.2792 4.5652 2.4970 C.3 1 UNK -0.0007 66 C30 15.3572 -1.6798 1.1374 C.ar 1 UNK -0.0567 67 C31 14.7187 0.3753 0.0292 C.ar 1 UNK -0.0567 68 C32 12.4662 5.3677 1.9829 C.ar 1 UNK -0.0450 69 C33 16.1454 -2.0229 0.0377 C.ar 1 UNK -0.0402 70 C34 15.5103 0.0254 -1.0679 C.ar 1 UNK -0.0402 71 C35 16.2228 -1.1765 -1.0729 C.ar 1 UNK 0.0348 72 C36 9.0121 3.7145 0.4943 C.2 1 UNK 0.2362 73 C37 7.5595 3.3513 0.3625 C.3 1 UNK 0.1226 74 C38 13.7632 4.8646 2.1115 C.ar 1 UNK -0.0568 75 C39 12.2530 6.6084 1.3787 C.ar 1 UNK -0.0568 76 C40 7.3961 1.8275 0.2054 C.3 1 UNK 0.0711 77 C41 5.7097 5.8382 -1.7944 C.3 1 UNK 0.1034 78 C42 14.8461 5.6047 1.6304 C.ar 1 UNK -0.0402 79 C43 13.3396 7.3451 0.9016 C.ar 1 UNK -0.0402 80 C44 6.4644 5.2611 -0.6256 C.2 1 UNK 0.2343 81 C45 14.6411 6.8512 1.0296 C.ar 1 UNK 0.0335 82 C46 5.0503 4.7729 -2.6988 C.3 1 UNK 0.0008 83 C47 2.9496 7.8243 -0.1290 C.3 1 UNK 0.1034 84 C48 3.8996 6.6976 -0.3991 C.2 1 UNK 0.2343 85 C49 1.9648 7.9275 -1.3079 C.3 1 UNK -0.0007 86 C50 17.6650 -2.6937 -2.3277 C.2 1 UNK 0.3013 87 C51 3.8610 11.4289 0.5288 C.3 1 UNK 0.1033 88 C52 3.9038 4.0511 -1.9964 C.ar 1 UNK -0.0270 89 C53 3.0216 10.1981 0.3242 C.2 1 UNK 0.2343 90 C54 4.8671 11.6147 -0.6217 C.3 1 UNK -0.0006 91 C55 0.6091 7.3999 -0.8569 C.ar 1 UNK -0.0451 92 C56 17.0140 7.2129 0.5930 C.2 1 UNK 0.2381 93 C57 18.0223 8.1844 0.0479 C.3 1 UNK 0.1093 94 C58 6.1013 10.7587 -0.3553 C.ar 1 UNK -0.0445 95 C59 4.1629 3.1017 -1.0058 C.ar 1 UNK -0.0556 96 C60 2.5798 4.3351 -2.3408 C.ar 1 UNK 0.0308 97 C61 17.7660 8.4238 -1.4500 C.3 1 UNK 0.0513 98 C62 -0.5118 8.2317 -0.9110 C.ar 1 UNK -0.0571 99 C63 0.4840 6.0888 -0.3912 C.ar 1 UNK -0.0571 100 C64 6.4337 9.7307 -1.2394 C.ar 1 UNK -0.0508 101 C65 6.8980 10.9987 0.7680 C.ar 1 UNK -0.0579 102 C66 7.5720 8.9548 -1.0098 C.ar 1 UNK -0.0176 103 C67 8.3690 9.1931 0.1162 C.ar 1 UNK -0.0179 104 C68 3.0920 2.4851 -0.3551 C.ar 1 UNK -0.0433 105 C69 18.9056 9.2229 -2.0107 C.2 1 UNK 0.2226 106 C70 8.0270 10.2114 1.0085 C.ar 1 UNK -0.0538 107 C71 2.4333 12.8801 1.8176 C.2 1 UNK 0.2105 108 C72 -1.7597 7.7456 -0.5156 C.ar 1 UNK -0.0431 109 C73 -0.7647 5.6021 0.0033 C.ar 1 UNK -0.0431 110 C74 20.3944 8.1904 -0.4639 C.2 1 UNK 0.3065 111 C75 1.7875 2.8140 -0.7313 C.ar 1 UNK 0.0276 112 C76 -1.8890 6.4275 -0.0701 C.ar 1 UNK 0.0410 113 C77 7.9157 7.9423 -1.9075 C.ar 1 UNK -0.0540 114 C78 9.5057 8.4134 0.3441 C.ar 1 UNK -0.0540 115 C79 1.5988 14.1257 1.8795 C.3 1 UNK 0.0122 116 C80 9.0558 7.1671 -1.6815 C.ar 1 UNK -0.0612 117 C81 9.8522 7.4051 -0.5581 C.ar 1 UNK -0.0612 118 H 7.9414 0.4207 -1.0724 H 1 UNK 0.2095 119 H1 10.9191 -5.6914 -0.6338 H 1 UNK 0.1495 120 H2 8.8950 -12.1913 -1.8613 H 1 UNK 0.1495 121 H3 12.7415 -2.7566 2.3103 H 1 UNK 0.1495 122 H4 5.2698 -8.8494 -1.6406 H 1 UNK 0.2016 123 H5 4.7137 -7.2848 -1.8534 H 1 UNK 0.2016 124 H6 12.6507 -14.7253 0.4895 H 1 UNK 0.1450 125 H7 12.9587 -14.2683 -1.1242 H 1 UNK 0.1450 126 H8 11.3855 1.0377 0.5417 H 1 UNK 0.1495 127 H9 9.2428 2.3732 2.0018 H 1 UNK 0.1495 128 H10 6.8543 3.5419 -1.6351 H 1 UNK 0.1496 129 H11 17.0880 -0.8622 -2.9351 H 1 UNK 0.1564 130 H12 4.7654 7.7352 -1.9083 H 1 UNK 0.1495 131 H13 15.5377 8.5140 0.1648 H 1 UNK 0.1549 132 H14 4.6713 9.0668 -0.0274 H 1 UNK 0.1495 133 H15 2.9210 13.2227 -0.1260 H 1 UNK 0.1495 134 H16 18.8664 -3.7205 -3.5942 H 1 UNK 0.1465 135 H17 18.3977 -2.1756 -4.1433 H 1 UNK 0.1465 136 H18 19.5540 7.0538 0.9938 H 1 UNK 0.1510 137 H19 20.9012 9.4312 -1.9601 H 1 UNK 0.1591 138 H20 8.3350 -9.7002 -1.5799 H 1 UNK 0.0597 139 H21 7.8475 -11.8525 0.1781 H 1 UNK 0.0288 140 H22 6.6106 -10.7260 -0.2712 H 1 UNK 0.0288 141 H23 8.0561 -10.9673 2.2818 H 1 UNK 0.0281 142 H24 6.5433 -10.1793 1.9786 H 1 UNK 0.0281 143 H25 7.5838 -8.1197 1.7980 H 1 UNK 0.0465 144 H26 9.0023 -8.8251 2.4089 H 1 UNK 0.0465 145 H27 10.0763 -7.0127 1.7527 H 1 UNK 0.0594 146 H28 8.4535 -5.1879 1.8284 H 1 UNK 0.0288 147 H29 7.6382 -6.6915 1.4479 H 1 UNK 0.0288 148 H30 8.4486 -5.5637 -1.0136 H 1 UNK 0.0268 149 H31 7.7110 -4.2749 -0.0840 H 1 UNK 0.0268 150 H32 5.9737 -5.3848 -1.3582 H 1 UNK 0.0317 151 H33 5.7580 -5.7760 0.3362 H 1 UNK 0.0317 152 H34 11.6233 -3.3513 -0.3523 H 1 UNK 0.0594 153 H35 11.7556 -12.1956 -1.8839 H 1 UNK 0.0592 154 H36 13.9529 -3.7088 -0.5298 H 1 UNK 0.0290 155 H37 13.1800 -5.2901 -0.4391 H 1 UNK 0.0290 156 H38 7.1561 -7.5448 -1.6738 H 1 UNK 0.0814 157 H39 6.8552 -7.9314 0.0074 H 1 UNK 0.0814 158 H40 14.3120 -3.9380 1.9869 H 1 UNK 0.0296 159 H41 9.7992 -14.4363 -2.4575 H 1 UNK 0.0252 160 H42 11.4979 -14.4546 -2.8663 H 1 UNK 0.0252 161 H43 10.4240 -13.3175 -3.6453 H 1 UNK 0.0252 162 H44 15.6796 -5.9138 0.1392 H 1 UNK 0.0232 163 H45 16.3294 -5.3422 1.6572 H 1 UNK 0.0232 164 H46 16.1256 -4.2343 0.3215 H 1 UNK 0.0232 165 H47 13.6903 -6.8255 1.3443 H 1 UNK 0.0232 166 H48 12.7193 -5.7837 2.3566 H 1 UNK 0.0232 167 H49 14.3273 -6.2427 2.8633 H 1 UNK 0.0232 168 H50 4.4494 -7.2037 0.6128 H 1 UNK 0.0845 169 H51 11.7568 -0.4793 2.9010 H 1 UNK 0.0598 170 H52 13.9904 -0.8019 3.1310 H 1 UNK 0.0336 171 H53 13.9636 0.8795 2.6059 H 1 UNK 0.0336 172 H54 2.7146 -9.0384 -1.0579 H 1 UNK 0.0284 173 H55 2.5609 -7.2995 -0.9825 H 1 UNK 0.0284 174 H56 2.2236 -8.2685 0.4318 H 1 UNK 0.0284 175 H57 4.5838 -10.1886 0.1637 H 1 UNK 0.0284 176 H58 4.0984 -9.4105 1.6510 H 1 UNK 0.0284 177 H59 5.7408 -9.2501 1.0767 H 1 UNK 0.0284 178 H60 11.5887 3.5099 0.6808 H 1 UNK 0.0598 179 H61 11.4554 4.2716 3.5107 H 1 UNK 0.0336 180 H62 10.3917 5.1615 2.4562 H 1 UNK 0.0336 181 H63 15.3068 -2.3082 1.9545 H 1 UNK 0.0621 182 H64 14.1960 1.2651 0.0277 H 1 UNK 0.0621 183 H65 16.6754 -2.9084 0.0442 H 1 UNK 0.0636 184 H66 15.5691 0.6592 -1.8802 H 1 UNK 0.0636 185 H67 7.0763 3.6838 1.2574 H 1 UNK 0.0618 186 H68 13.9209 3.9489 2.5606 H 1 UNK 0.0621 187 H69 11.2949 6.9802 1.2849 H 1 UNK 0.0621 188 H70 7.8281 1.3366 1.0523 H 1 UNK 0.0580 189 H71 6.3542 1.5932 0.1393 H 1 UNK 0.0580 190 H72 6.4652 6.3073 -2.3894 H 1 UNK 0.0598 191 H73 15.8034 5.2294 1.7188 H 1 UNK 0.0636 192 H74 13.1805 8.2601 0.4516 H 1 UNK 0.0636 193 H75 5.7905 4.0530 -2.9794 H 1 UNK 0.0336 194 H76 4.6486 5.2722 -3.5557 H 1 UNK 0.0336 195 H77 2.3984 7.6425 0.7699 H 1 UNK 0.0598 196 H78 2.3237 7.3434 -2.1294 H 1 UNK 0.0336 197 H79 1.8746 8.9469 -1.6204 H 1 UNK 0.0336 198 H80 4.3981 11.2907 1.4438 H 1 UNK 0.0598 199 H81 5.1527 12.6440 -0.6840 H 1 UNK 0.0336 200 H82 4.4157 11.3154 -1.5445 H 1 UNK 0.0336 201 H83 17.9137 9.1174 0.5604 H 1 UNK 0.0600 202 H84 5.1346 2.8585 -0.7574 H 1 UNK 0.0621 203 H85 2.3796 5.0327 -3.0745 H 1 UNK 0.0832 204 H86 16.8508 8.9634 -1.5771 H 1 UNK 0.0381 205 H87 17.6908 7.4870 -1.9616 H 1 UNK 0.0381 206 H88 -0.4178 9.2044 -1.2428 H 1 UNK 0.0621 207 H89 1.3149 5.4791 -0.3385 H 1 UNK 0.0621 208 H90 5.8388 9.5443 -2.0618 H 1 UNK 0.0626 209 H91 6.6518 11.7590 1.4210 H 1 UNK 0.0620 210 H92 3.2621 1.7956 0.3937 H 1 UNK 0.0633 211 H93 8.6074 10.3822 1.8445 H 1 UNK 0.0624 212 H94 -2.5876 8.3606 -0.5524 H 1 UNK 0.0632 213 H95 -0.8563 4.6339 0.3485 H 1 UNK 0.0632 214 H96 0.9895 2.3726 -0.2482 H 1 UNK 0.0829 215 H97 7.3280 7.7666 -2.7374 H 1 UNK 0.0624 216 H98 10.0889 8.5824 1.1785 H 1 UNK 0.0624 217 H99 1.1753 14.2230 2.8573 H 1 UNK 0.0322 218 H100 0.8136 14.0654 1.1551 H 1 UNK 0.0322 219 H101 2.2125 14.9769 1.6703 H 1 UNK 0.0322 220 H102 9.3100 6.4183 -2.3446 H 1 UNK 0.0618 221 H103 10.6971 6.8353 -0.3950 H 1 UNK 0.0618 @BOND 1 112 1 1 2 40 2 2 3 42 3 2 4 47 4 2 5 53 5 2 6 57 6 2 7 63 7 2 8 72 8 2 9 76 9 1 10 80 10 2 11 84 11 2 12 86 12 2 13 89 13 2 14 92 14 2 15 105 15 2 16 107 16 2 17 110 17 2 18 18 36 1 19 18 39 1 20 40 18 am 21 47 19 am 22 42 20 am 23 57 21 am 24 50 22 1 25 22 56 1 26 53 23 am 27 63 24 am 28 72 25 am 29 80 26 am 30 71 27 1 31 27 86 am 32 84 28 am 33 81 29 1 34 29 92 am 35 30 89 am 36 31 107 am 37 86 32 am 38 93 33 1 39 33 110 am 40 96 34 ar 41 34 111 ar 42 105 35 am 43 110 35 am 44 36 37 1 45 36 42 1 46 38 37 1 47 39 38 1 48 19 41 1 49 41 40 1 50 41 43 1 51 43 44 1 52 44 45 1 53 45 50 1 54 21 46 1 55 46 47 1 56 46 49 1 57 20 48 1 58 48 52 1 59 48 53 1 60 49 51 1 61 51 54 1 62 51 55 1 63 56 60 1 64 56 61 1 65 24 58 1 66 58 57 1 67 58 59 1 68 59 62 1 69 62 66 ar 70 62 67 ar 71 25 64 1 72 64 63 1 73 64 65 1 74 65 68 1 75 66 69 ar 76 67 70 ar 77 68 74 ar 78 68 75 ar 79 69 71 ar 80 70 71 ar 81 26 73 1 82 73 72 1 83 73 76 1 84 74 78 ar 85 75 79 ar 86 28 77 1 87 77 80 1 88 77 82 1 89 78 81 ar 90 79 81 ar 91 82 88 1 92 83 30 1 93 83 84 1 94 85 83 1 95 91 85 1 96 87 31 1 97 89 87 1 98 87 90 1 99 88 95 ar 100 88 96 ar 101 90 94 1 102 98 91 ar 103 91 99 ar 104 92 93 1 105 93 97 1 106 94 100 ar 107 94 101 ar 108 95 104 ar 109 97 105 1 110 108 98 ar 111 99 109 ar 112 100 102 ar 113 101 106 ar 114 102 103 ar 115 102 113 ar 116 106 103 ar 117 103 114 ar 118 104 111 ar 119 107 115 1 120 108 112 ar 121 109 112 ar 122 113 116 ar 123 114 117 ar 124 116 117 ar 125 9 118 1 126 19 119 1 127 20 120 1 128 21 121 1 129 22 122 1 130 22 123 1 131 23 124 1 132 23 125 1 133 24 126 1 134 25 127 1 135 26 128 1 136 27 129 1 137 28 130 1 138 29 131 1 139 30 132 1 140 31 133 1 141 32 134 1 142 32 135 1 143 33 136 1 144 35 137 1 145 36 138 1 146 37 139 1 147 37 140 1 148 38 141 1 149 38 142 1 150 39 143 1 151 39 144 1 152 41 145 1 153 43 146 1 154 43 147 1 155 44 148 1 156 44 149 1 157 45 150 1 158 45 151 1 159 46 152 1 160 48 153 1 161 49 154 1 162 49 155 1 163 50 156 1 164 50 157 1 165 51 158 1 166 52 159 1 167 52 160 1 168 52 161 1 169 54 162 1 170 54 163 1 171 54 164 1 172 55 165 1 173 55 166 1 174 55 167 1 175 56 168 1 176 58 169 1 177 59 170 1 178 59 171 1 179 60 172 1 180 60 173 1 181 60 174 1 182 61 175 1 183 61 176 1 184 61 177 1 185 64 178 1 186 65 179 1 187 65 180 1 188 66 181 1 189 67 182 1 190 69 183 1 191 70 184 1 192 73 185 1 193 74 186 1 194 75 187 1 195 76 188 1 196 76 189 1 197 77 190 1 198 78 191 1 199 79 192 1 200 82 193 1 201 82 194 1 202 83 195 1 203 85 196 1 204 85 197 1 205 87 198 1 206 90 199 1 207 90 200 1 208 93 201 1 209 95 202 1 210 96 203 1 211 97 204 1 212 97 205 1 213 98 206 1 214 99 207 1 215 100 208 1 216 101 209 1 217 104 210 1 218 106 211 1 219 108 212 1 220 109 213 1 221 111 214 1 222 113 215 1 223 114 216 1 224 115 217 1 225 115 218 1 226 115 219 1 227 116 220 1 228 117 221 1