@MOLECULE FDBD00644 188 189 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.1527 -5.0965 1.3824 C.3 1 UNK -0.0650 2 C1 -3.0596 -4.0157 1.4802 C.3 1 UNK -0.0533 3 C2 -3.6212 -2.7592 2.1742 C.3 1 UNK -0.0441 4 C3 -3.9247 -3.0691 3.6521 C.3 1 UNK -0.0624 5 C4 -2.5944 -1.6137 2.0952 C.3 1 UNK -0.0505 6 C5 -2.3810 -1.2110 0.6245 C.3 1 UNK -0.0524 7 C6 -1.3828 -0.0423 0.5468 C.3 1 UNK -0.0448 8 C7 -1.0290 0.2067 -0.9305 C.3 1 UNK 0.0240 9 C8 -0.0345 1.3266 -1.0604 C.2 1 UNK 0.2136 10 O -0.3914 2.3579 -1.6049 O.2 1 UNK -0.2758 11 N 1.2210 1.1758 -0.5884 N.am 1 UNK -0.3038 12 C9 1.6206 -0.0545 0.0762 C.3 1 UNK 0.1041 13 C10 1.5422 -1.2607 -0.8810 C.3 1 UNK 0.0143 14 C11 1.5651 -2.5771 -0.0795 C.3 1 UNK -0.0332 15 N1 0.3556 -2.6778 0.7507 N.4 1 UNK 0.2186 16 C12 3.0279 0.0713 0.5885 C.2 1 UNK 0.2342 17 O1 3.7669 0.9356 0.1441 O.2 1 UNK -0.2738 18 N2 3.4003 -0.8086 1.5378 N.am 1 UNK -0.3003 19 C13 4.7725 -0.7812 2.0141 C.3 1 UNK 0.1252 20 C14 4.9095 -1.5510 3.3417 C.3 1 UNK 0.0792 21 C15 4.0826 -0.8510 4.4366 C.3 1 UNK -0.0367 22 O2 4.4459 -2.8948 3.1794 O.3 1 UNK -0.3897 23 C16 5.6847 -1.3723 0.9772 C.2 1 UNK 0.2365 24 O3 5.2498 -2.2019 0.1939 O.2 1 UNK -0.2737 25 N3 6.9580 -0.9312 0.9636 N.am 1 UNK -0.3022 26 C17 7.8620 -1.4556 -0.0444 C.3 1 UNK 0.1042 27 C18 7.4047 -1.0252 -1.4526 C.3 1 UNK 0.0143 28 C19 7.9278 -2.0271 -2.4994 C.3 1 UNK -0.0332 29 N4 7.2980 -3.3379 -2.2836 N.4 1 UNK 0.2186 30 C20 9.2752 -0.9970 0.1754 C.2 1 UNK 0.2341 31 O4 9.5247 -0.0928 0.9568 O.2 1 UNK -0.2738 32 N5 10.2059 -1.6513 -0.5452 N.am 1 UNK -0.3024 33 C21 11.6008 -1.2556 -0.4546 C.3 1 UNK 0.1008 34 C22 12.3291 -1.9092 -1.6442 C.3 1 UNK -0.0103 35 C23 11.9572 -1.1653 -2.9385 C.3 1 UNK 0.0138 36 N6 12.8839 -0.0665 -3.1315 N.am 1 UNK -0.3136 37 C24 12.5336 0.9431 -3.9497 C.2 1 UNK 0.2359 38 O5 11.4621 0.9955 -4.5329 O.2 1 UNK -0.2737 39 C25 13.5587 2.0323 -4.1162 C.3 1 UNK 0.1252 40 N7 13.8299 2.6539 -2.8339 N.am 1 UNK -0.3003 41 C26 15.0565 2.5228 -2.2946 C.2 1 UNK 0.2342 42 O6 15.9606 1.8847 -2.8104 O.2 1 UNK -0.2738 43 C27 15.2772 3.2299 -0.9888 C.3 1 UNK 0.1042 44 C28 14.6388 2.4301 0.1643 C.3 1 UNK 0.0143 45 C29 15.4740 1.1676 0.4531 C.3 1 UNK -0.0332 46 N8 15.4012 0.8481 1.8857 N.4 1 UNK 0.2186 47 N9 16.6945 3.4396 -0.7484 N.am 1 UNK -0.3023 48 C30 17.0784 4.3627 0.1547 C.2 1 UNK 0.2341 49 O7 16.3047 5.0758 0.7724 O.2 1 UNK -0.2738 50 C31 18.5548 4.4815 0.3994 C.3 1 UNK 0.1042 51 C32 19.2603 4.9518 -0.8867 C.3 1 UNK 0.0143 52 C33 18.9252 6.4296 -1.1603 C.3 1 UNK -0.0332 53 N10 19.5783 6.8530 -2.4070 N.4 1 UNK 0.2186 54 N11 19.0520 3.1597 0.7258 N.am 1 UNK -0.3023 55 C34 18.7765 2.6274 1.9322 C.2 1 UNK 0.2340 56 O8 18.1943 3.2181 2.8276 O.2 1 UNK -0.2738 57 C35 19.2244 1.2102 2.1277 C.3 1 UNK 0.0996 58 C36 20.7110 1.1307 1.7176 C.3 1 UNK -0.0236 59 C37 21.3651 -0.1854 2.1790 C.3 1 UNK -0.0446 60 C38 22.8173 -0.2422 1.6711 C.3 1 UNK -0.0626 61 C39 21.3566 -0.2687 3.7171 C.3 1 UNK -0.0626 62 N12 18.4073 0.4171 1.2287 N.am 1 UNK -0.3025 63 C40 18.3947 -0.9256 1.3260 C.2 1 UNK 0.2343 64 O9 18.9860 -1.5578 2.1856 O.2 1 UNK -0.2738 65 C41 17.6010 -1.6625 0.2823 C.3 1 UNK 0.1034 66 C42 17.7840 -1.1039 -1.1483 C.3 1 UNK -0.0007 67 C43 19.1182 -0.3836 -1.3268 C.ar 1 UNK -0.0451 68 C44 19.1342 0.9941 -1.5625 C.ar 1 UNK -0.0585 69 C45 20.3528 1.6737 -1.6338 C.ar 1 UNK -0.0615 70 C46 21.5526 0.9716 -1.4937 C.ar 1 UNK -0.0617 71 C47 21.5362 -0.4147 -1.3191 C.ar 1 UNK -0.0615 72 C48 20.3183 -1.0950 -1.2432 C.ar 1 UNK -0.0585 73 N13 16.1902 -1.6431 0.6212 N.am 1 UNK -0.3022 74 C49 15.7631 -2.2860 1.7264 C.2 1 UNK 0.2341 75 O10 16.5039 -2.8984 2.4788 O.2 1 UNK -0.2738 76 C50 14.2872 -2.2354 2.0125 C.3 1 UNK 0.1042 77 C51 13.7932 -3.6284 2.4576 C.3 1 UNK 0.0143 78 C52 13.9006 -4.6239 1.2866 C.3 1 UNK -0.0332 79 N14 13.3222 -5.9152 1.6834 N.4 1 UNK 0.2186 80 N15 13.5739 -1.7642 0.8368 N.am 1 UNK -0.3023 81 C53 12.2264 -1.7348 0.8257 C.2 1 UNK 0.2340 82 O11 11.5273 -2.0743 1.7672 O.2 1 UNK -0.2738 83 C54 13.1522 3.1230 -5.1291 C.3 1 UNK 0.0792 84 C55 13.0186 2.5245 -6.5421 C.3 1 UNK -0.0367 85 O12 11.9253 3.7440 -4.7356 O.3 1 UNK -0.3897 86 H -3.7541 -5.9643 0.8997 H 1 UNK 0.0230 87 H1 -4.9773 -4.7194 0.8142 H 1 UNK 0.0230 88 H2 -4.4861 -5.3566 2.3653 H 1 UNK 0.0230 89 H3 -2.7268 -3.7583 0.4964 H 1 UNK 0.0265 90 H4 -2.2396 -4.3963 2.0527 H 1 UNK 0.0265 91 H5 -4.5227 -2.4643 1.6791 H 1 UNK 0.0298 92 H6 -3.0231 -3.3639 4.1471 H 1 UNK 0.0232 93 H7 -4.6397 -3.8630 3.7105 H 1 UNK 0.0232 94 H8 -4.3222 -2.1956 4.1253 H 1 UNK 0.0232 95 H9 -1.6650 -1.9393 2.5136 H 1 UNK 0.0268 96 H10 -2.9593 -0.7712 2.6447 H 1 UNK 0.0268 97 H11 -3.3154 -0.9097 0.1990 H 1 UNK 0.0265 98 H12 -1.9917 -2.0465 0.0811 H 1 UNK 0.0265 99 H13 -0.4963 -0.2890 1.0928 H 1 UNK 0.0270 100 H14 -1.8184 0.8382 0.9709 H 1 UNK 0.0270 101 H15 -1.9190 0.4642 -1.4657 H 1 UNK 0.0358 102 H16 -0.5961 -0.6847 -1.3342 H 1 UNK 0.0358 103 H17 1.8727 1.9059 -0.6951 H 1 UNK 0.1495 104 H18 0.9458 -0.2173 0.8904 H 1 UNK 0.0596 105 H19 2.3787 -1.2380 -1.5478 H 1 UNK 0.0340 106 H20 0.6302 -1.2063 -1.4380 H 1 UNK 0.0340 107 H21 2.4301 -2.5943 0.5500 H 1 UNK 0.0814 108 H22 1.5962 -3.4031 -0.7590 H 1 UNK 0.0814 109 H23 0.3224 -1.8918 1.3999 H 1 UNK 0.1994 110 H24 0.3755 -3.5520 1.2759 H 1 UNK 0.1994 111 H25 -0.4701 -2.6595 0.1522 H 1 UNK 0.1994 112 H26 2.7554 -1.4574 1.9017 H 1 UNK 0.1496 113 H27 5.0499 0.2373 2.1888 H 1 UNK 0.0621 114 H28 5.9402 -1.5671 3.6285 H 1 UNK 0.0614 115 H29 3.0519 -0.8349 4.1497 H 1 UNK 0.0255 116 H30 4.4335 0.1520 4.5622 H 1 UNK 0.0255 117 H31 4.1879 -1.3838 5.3585 H 1 UNK 0.0255 118 H32 3.5115 -2.8853 2.9193 H 1 UNK 0.2099 119 H33 7.2682 -0.2684 1.6222 H 1 UNK 0.1495 120 H34 7.8375 -2.5222 0.0376 H 1 UNK 0.0596 121 H35 7.7906 -0.0510 -1.6692 H 1 UNK 0.0340 122 H36 6.3354 -1.0048 -1.4862 H 1 UNK 0.0340 123 H37 8.9892 -2.1216 -2.4029 H 1 UNK 0.0814 124 H38 7.6879 -1.6743 -3.4807 H 1 UNK 0.0814 125 H39 7.5263 -3.6749 -1.3483 H 1 UNK 0.1994 126 H40 7.6447 -4.0001 -2.9776 H 1 UNK 0.1994 127 H41 6.2861 -3.2481 -2.3751 H 1 UNK 0.1994 128 H42 9.9416 -2.3962 -1.1321 H 1 UNK 0.1495 129 H43 11.6757 -0.1884 -0.4724 H 1 UNK 0.0595 130 H44 12.0345 -2.9347 -1.7240 H 1 UNK 0.0303 131 H45 13.3867 -1.8551 -1.4908 H 1 UNK 0.0303 132 H46 10.9602 -0.7848 -2.8603 H 1 UNK 0.0463 133 H47 12.0116 -1.8359 -3.7705 H 1 UNK 0.0463 134 H48 13.7545 -0.0592 -2.6718 H 1 UNK 0.1487 135 H49 14.4340 1.5567 -4.5069 H 1 UNK 0.0621 136 H50 13.1290 3.1629 -2.3660 H 1 UNK 0.1496 137 H51 14.8067 4.1896 -1.0383 H 1 UNK 0.0596 138 H52 13.6454 2.1430 -0.1106 H 1 UNK 0.0340 139 H53 14.6091 3.0410 1.0423 H 1 UNK 0.0340 140 H54 16.4930 1.3438 0.1785 H 1 UNK 0.0814 141 H55 15.0877 0.3472 -0.1150 H 1 UNK 0.0814 142 H56 15.7693 1.6299 2.4276 H 1 UNK 0.1994 143 H57 15.9539 0.0123 2.0762 H 1 UNK 0.1994 144 H58 14.4298 0.6803 2.1477 H 1 UNK 0.1994 145 H59 17.3663 2.9135 -1.2395 H 1 UNK 0.1495 146 H60 18.7409 5.1809 1.1875 H 1 UNK 0.0596 147 H61 18.9296 4.3549 -1.7109 H 1 UNK 0.0340 148 H62 20.3183 4.8480 -0.7652 H 1 UNK 0.0340 149 H63 19.2780 7.0321 -0.3495 H 1 UNK 0.0814 150 H64 17.8656 6.5456 -1.2535 H 1 UNK 0.0814 151 H65 20.5882 6.7418 -2.3165 H 1 UNK 0.1994 152 H66 19.3591 7.8322 -2.5901 H 1 UNK 0.1994 153 H67 19.2409 6.2788 -3.1796 H 1 UNK 0.1994 154 H68 19.5867 2.6550 0.0711 H 1 UNK 0.1495 155 H69 19.1244 0.8656 3.1357 H 1 UNK 0.0594 156 H70 21.2361 1.9515 2.1598 H 1 UNK 0.0290 157 H71 20.7627 1.1698 0.6496 H 1 UNK 0.0290 158 H72 20.8111 -1.0096 1.7806 H 1 UNK 0.0296 159 H73 23.3678 0.5833 2.0716 H 1 UNK 0.0232 160 H74 22.8237 -0.1902 0.6024 H 1 UNK 0.0232 161 H75 23.2698 -1.1592 1.9863 H 1 UNK 0.0232 162 H76 21.9093 0.5532 4.1219 H 1 UNK 0.0232 163 H77 21.8070 -1.1885 4.0270 H 1 UNK 0.0232 164 H78 20.3476 -0.2287 4.0709 H 1 UNK 0.0232 165 H79 17.8589 0.8633 0.5436 H 1 UNK 0.1495 166 H80 17.9788 -2.6636 0.2794 H 1 UNK 0.0598 167 H81 16.9915 -0.4143 -1.3517 H 1 UNK 0.0336 168 H82 17.7676 -1.9319 -1.8259 H 1 UNK 0.0336 169 H83 18.2476 1.5082 -1.6836 H 1 UNK 0.0620 170 H84 20.3667 2.6937 -1.7899 H 1 UNK 0.0618 171 H85 22.4518 1.4773 -1.5192 H 1 UNK 0.0618 172 H86 22.4238 -0.9361 -1.2462 H 1 UNK 0.0618 173 H87 20.3049 -2.1202 -1.1257 H 1 UNK 0.0620 174 H88 15.5493 -1.1637 0.0479 H 1 UNK 0.1495 175 H89 14.0959 -1.5484 2.8102 H 1 UNK 0.0596 176 H90 12.7726 -3.5590 2.7713 H 1 UNK 0.0340 177 H91 14.3993 -3.9735 3.2690 H 1 UNK 0.0340 178 H92 14.9299 -4.7592 1.0274 H 1 UNK 0.0814 179 H93 13.3666 -4.2393 0.4429 H 1 UNK 0.0814 180 H94 13.8306 -6.2827 2.4877 H 1 UNK 0.1994 181 H95 13.3934 -6.5727 0.9068 H 1 UNK 0.1994 182 H96 12.3411 -5.7866 1.9311 H 1 UNK 0.1994 183 H97 14.0772 -1.4653 0.0452 H 1 UNK 0.1495 184 H98 13.9198 3.8683 -5.1451 H 1 UNK 0.0614 185 H99 12.2535 1.7765 -6.5417 H 1 UNK 0.0255 186 H100 13.9491 2.0828 -6.8318 H 1 UNK 0.0255 187 H101 12.7604 3.2985 -7.2343 H 1 UNK 0.0255 188 H102 11.2185 3.0800 -4.7163 H 1 UNK 0.2099 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 am 11 11 12 1 12 12 13 1 13 12 16 1 14 13 14 1 15 14 15 1 16 16 17 2 17 16 18 am 18 18 19 1 19 19 20 1 20 19 23 1 21 20 21 1 22 20 22 1 23 23 24 2 24 23 25 am 25 25 26 1 26 26 27 1 27 26 30 1 28 27 28 1 29 28 29 1 30 30 31 2 31 30 32 am 32 32 33 1 33 33 34 1 34 33 81 1 35 34 35 1 36 35 36 1 37 36 37 am 38 37 38 2 39 37 39 1 40 39 40 1 41 39 83 1 42 40 41 am 43 41 42 2 44 41 43 1 45 43 44 1 46 43 47 1 47 44 45 1 48 45 46 1 49 47 48 am 50 48 49 2 51 48 50 1 52 50 51 1 53 50 54 1 54 51 52 1 55 52 53 1 56 54 55 am 57 55 56 2 58 55 57 1 59 57 58 1 60 57 62 1 61 58 59 1 62 59 60 1 63 59 61 1 64 62 63 am 65 63 64 2 66 63 65 1 67 65 66 1 68 65 73 1 69 66 67 1 70 67 68 ar 71 67 72 ar 72 68 69 ar 73 69 70 ar 74 70 71 ar 75 71 72 ar 76 73 74 am 77 74 75 2 78 74 76 1 79 76 77 1 80 76 80 1 81 77 78 1 82 78 79 1 83 80 81 am 84 81 82 2 85 83 84 1 86 83 85 1 87 1 86 1 88 1 87 1 89 1 88 1 90 2 89 1 91 2 90 1 92 3 91 1 93 4 92 1 94 4 93 1 95 4 94 1 96 5 95 1 97 5 96 1 98 6 97 1 99 6 98 1 100 7 99 1 101 7 100 1 102 8 101 1 103 8 102 1 104 11 103 1 105 12 104 1 106 13 105 1 107 13 106 1 108 14 107 1 109 14 108 1 110 15 109 1 111 15 110 1 112 15 111 1 113 18 112 1 114 19 113 1 115 20 114 1 116 21 115 1 117 21 116 1 118 21 117 1 119 22 118 1 120 25 119 1 121 26 120 1 122 27 121 1 123 27 122 1 124 28 123 1 125 28 124 1 126 29 125 1 127 29 126 1 128 29 127 1 129 32 128 1 130 33 129 1 131 34 130 1 132 34 131 1 133 35 132 1 134 35 133 1 135 36 134 1 136 39 135 1 137 40 136 1 138 43 137 1 139 44 138 1 140 44 139 1 141 45 140 1 142 45 141 1 143 46 142 1 144 46 143 1 145 46 144 1 146 47 145 1 147 50 146 1 148 51 147 1 149 51 148 1 150 52 149 1 151 52 150 1 152 53 151 1 153 53 152 1 154 53 153 1 155 54 154 1 156 57 155 1 157 58 156 1 158 58 157 1 159 59 158 1 160 60 159 1 161 60 160 1 162 60 161 1 163 61 162 1 164 61 163 1 165 61 164 1 166 62 165 1 167 65 166 1 168 66 167 1 169 66 168 1 170 68 169 1 171 69 170 1 172 70 171 1 173 71 172 1 174 72 173 1 175 73 174 1 176 76 175 1 177 77 176 1 178 77 177 1 179 78 178 1 180 78 179 1 181 79 180 1 182 79 181 1 183 79 182 1 184 80 183 1 185 83 184 1 186 84 185 1 187 84 186 1 188 84 187 1 189 85 188 1