@MOLECULE FDBD00382 177 186 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2570 1.7227 0.5411 C.ar 1 UNK 0.2079 2 C1 0.8846 0.9720 0.8365 C.ar 1 UNK 0.1740 3 C2 -1.4330 1.0871 0.1349 C.ar 1 UNK 0.1740 4 C3 -0.3030 -1.0581 0.2439 C.ar 1 UNK -0.0112 5 C4 -1.4422 -0.3013 -0.0327 C.ar 1 UNK -0.0100 6 C5 0.8452 -0.4200 0.7192 C.ar 1 UNK -0.0100 7 O 2.0523 1.6180 1.2443 O.3 1 UNK -0.4508 8 O1 -2.5821 1.8452 -0.1058 O.3 1 UNK -0.4508 9 C6 -6.9229 -1.6688 -1.2312 C.3 1 UNK 0.1070 10 C7 6.9853 -1.0289 0.0595 C.3 1 UNK 0.1070 11 C8 -5.8480 -0.6389 -0.8984 C.ar 1 UNK -0.0153 12 C9 5.6624 -0.3273 0.3600 C.ar 1 UNK -0.0153 13 C10 -3.7191 1.0792 -0.3511 C.ar 1 UNK 0.1469 14 C11 3.2433 0.9580 0.9399 C.ar 1 UNK 0.1469 15 C12 -4.3239 0.3652 0.6881 C.ar 1 UNK 0.0835 16 C13 3.5968 0.6951 -0.3888 C.ar 1 UNK 0.0835 17 C14 4.8101 0.0643 -0.6758 C.ar 1 UNK -0.0341 18 C15 5.3015 -0.0806 1.6865 C.ar 1 UNK -0.0525 19 C16 -5.2953 0.1345 -1.9221 C.ar 1 UNK -0.0525 20 C17 -4.2453 1.0126 -1.6434 C.ar 1 UNK -0.0175 21 C18 4.0961 0.5640 1.9740 C.ar 1 UNK -0.0175 22 Cl 2.5378 1.1517 -1.7064 Cl 1 UNK -0.0797 23 O2 -8.2160 -1.0937 -1.0270 O.3 1 UNK -0.3848 24 Cl1 -3.7254 0.5028 2.3272 Cl 1 UNK -0.0797 25 O3 7.8440 -0.1550 -0.6778 O.3 1 UNK -0.3848 26 C19 0.6727 5.2223 -0.2295 C.3 1 UNK 0.1518 27 C20 0.6404 3.6816 -0.3503 C.3 1 UNK 0.2315 28 C21 -0.1745 5.8902 -1.3362 C.3 1 UNK 0.1155 29 O4 0.2325 3.2916 -1.6712 O.3 1 UNK -0.3313 30 C22 2.0465 8.9546 1.3151 C.3 1 UNK 0.0172 31 C23 -1.4716 5.0908 -1.5744 C.3 1 UNK 0.1120 32 C24 0.4038 7.0505 1.2309 C.3 1 UNK 0.1658 33 C25 -1.1490 3.6141 -1.8907 C.3 1 UNK 0.1140 34 C26 1.8983 7.4299 1.1543 C.3 1 UNK 0.0464 35 O5 -0.1427 7.4495 2.4943 O.3 1 UNK -0.3454 36 C27 1.3495 9.3840 2.6226 C.3 1 UNK 0.1260 37 O6 0.2431 5.6365 1.0740 O.3 1 UNK -0.3390 38 C28 -0.1083 8.8765 2.6328 C.3 1 UNK 0.0902 39 N 3.4740 9.2984 1.3842 N.4 1 UNK 0.2248 40 O7 0.5818 5.9544 -2.5481 O.3 1 UNK -0.3863 41 O8 -2.2883 5.1464 -0.4019 O.3 1 UNK -0.3865 42 O9 1.3811 10.8084 2.7549 O.3 1 UNK -0.3833 43 C29 1.4097 9.6646 0.1034 C.3 1 UNK -0.0162 44 C30 -0.7812 9.2663 3.9621 C.3 1 UNK -0.0359 45 O10 -0.2253 3.1095 0.6409 O.3 1 UNK -0.4534 46 C31 -1.5430 3.2767 -3.3395 C.3 1 UNK 0.0731 47 O11 -2.9684 3.2662 -3.4525 O.3 1 UNK -0.3924 48 C32 -5.4090 -0.4703 0.4170 C.ar 1 UNK -0.0341 49 C33 6.7763 -2.3496 -0.7135 C.3 1 UNK 0.1297 50 N1 0.9236 -3.1719 0.4422 N.am 1 UNK -0.2988 51 C34 5.7029 -3.1789 -0.0674 C.2 1 UNK 0.2369 52 C35 -1.4630 -3.1813 0.7901 C.2 1 UNK 0.2387 53 N2 4.4427 -2.7910 -0.3393 N.am 1 UNK -0.3019 54 C36 -0.3287 -2.5697 0.0195 C.3 1 UNK 0.1252 55 C37 2.0480 -2.9019 -0.2505 C.2 1 UNK 0.2346 56 C38 3.3280 -3.4523 0.3117 C.3 1 UNK 0.1076 57 O12 5.9893 -4.1256 0.6482 O.2 1 UNK -0.2737 58 O13 -1.4656 -3.1274 2.0098 O.2 1 UNK -0.2734 59 O14 2.0657 -2.2333 -1.2723 O.2 1 UNK -0.2737 60 C39 3.3915 -3.0998 1.8110 C.3 1 UNK 0.0506 61 C40 3.1435 -4.3337 2.6276 C.2 1 UNK 0.2127 62 N3 1.9185 -4.8847 2.5546 N.am 1 UNK -0.3293 63 O15 4.0372 -4.7909 3.3207 O.2 1 UNK -0.2760 64 N4 8.0259 -3.0858 -0.7703 N.am 1 UNK -0.2970 65 C41 8.8879 -2.8313 -1.7738 C.2 1 UNK 0.2619 66 C42 10.1863 -3.5844 -1.7534 C.3 1 UNK 0.0549 67 O16 8.6714 -2.0345 -2.6725 O.2 1 UNK -0.2696 68 C43 10.9523 -3.2745 -0.4513 C.3 1 UNK 0.0013 69 N5 9.9210 -5.0274 -1.8487 N.4 1 UNK 0.2336 70 C44 11.2640 -1.7680 -0.3552 C.3 1 UNK -0.0412 71 C45 11.1513 -5.7400 -2.2237 C.3 1 UNK -0.0441 72 C46 11.9173 -1.4669 1.0060 C.3 1 UNK -0.0625 73 C47 12.2231 -1.3546 -1.4876 C.3 1 UNK -0.0625 74 C48 -6.7773 -2.9398 -0.3664 C.3 1 UNK 0.1297 75 N6 -2.4330 -3.7710 0.0649 N.am 1 UNK -0.2985 76 C49 -3.5295 -4.4136 0.7665 C.3 1 UNK 0.1250 77 O17 -8.2207 -3.9422 -1.9536 O.2 1 UNK -0.2736 78 N7 -5.4127 -3.4296 -0.3704 N.am 1 UNK -0.2998 79 C50 -4.7498 -3.5395 0.7972 C.2 1 UNK 0.2386 80 O18 -5.1065 -3.0236 1.8439 O.2 1 UNK -0.2734 81 C51 -9.7487 -6.0937 -0.9339 C.2 1 UNK 0.0664 82 O19 -10.3982 -5.5007 -0.0311 O.co2 1 UNK -0.5475 83 O20 -10.2436 -6.4557 -2.0340 O.co2 1 UNK -0.5475 84 C52 -8.2925 -6.3846 -0.6905 C.3 1 UNK 0.0886 85 N8 -7.6048 -5.2098 -0.1784 N.am 1 UNK -0.3017 86 C53 -7.6070 -4.0727 -0.9060 C.2 1 UNK 0.2370 87 C54 -5.6035 -7.4886 -0.0845 C.ar 1 UNK 0.0277 88 C55 -4.9733 -7.9570 -1.2405 C.ar 1 UNK 0.1247 89 C56 -3.9670 -5.7094 0.0851 C.ar 1 UNK -0.0176 90 C57 -5.0762 -6.3891 0.5942 C.ar 1 UNK -0.0450 91 C58 -3.8133 -7.3293 -1.7037 C.ar 1 UNK -0.0192 92 C59 -3.3030 -6.2115 -1.0373 C.ar 1 UNK -0.0529 93 O21 -5.4956 -9.0462 -1.9284 O.3 1 UNK -0.5062 94 C60 -8.0951 -7.6118 0.2062 C.ar 1 UNK -0.0070 95 C61 -9.2084 -8.2223 0.7920 C.ar 1 UNK -0.0141 96 C62 -7.7994 -9.9333 1.7545 C.ar 1 UNK 0.0219 97 C63 -6.8218 -8.1434 0.4449 C.ar 1 UNK 0.0326 98 C64 -9.0661 -9.3791 1.5611 C.ar 1 UNK 0.1207 99 O22 -10.1828 -9.9777 2.1318 O.3 1 UNK -0.5066 100 C65 -6.6786 -9.3117 1.1997 C.ar 1 UNK 0.1284 101 O23 -5.4165 -9.8587 1.4024 O.3 1 UNK -0.5060 102 H -2.2996 -0.7705 -0.3641 H 1 UNK 0.0659 103 H1 1.6699 -0.9803 0.9855 H 1 UNK 0.0659 104 H2 -6.8056 -1.9518 -2.2564 H 1 UNK 0.0667 105 H3 7.4430 -1.2748 0.9949 H 1 UNK 0.0667 106 H4 5.0778 -0.1131 -1.6566 H 1 UNK 0.0637 107 H5 5.9254 -0.3745 2.4542 H 1 UNK 0.0622 108 H6 -5.6624 0.0572 -2.8835 H 1 UNK 0.0622 109 H7 -3.8592 1.6108 -2.3905 H 1 UNK 0.0655 110 H8 3.8343 0.7500 2.9547 H 1 UNK 0.0655 111 H9 -8.3137 -0.8402 -0.0958 H 1 UNK 0.2103 112 H10 7.4282 0.0674 -1.5255 H 1 UNK 0.2103 113 H11 1.6846 5.5434 -0.3635 H 1 UNK 0.0687 114 H12 1.6286 3.3091 -0.1784 H 1 UNK 0.1084 115 H13 -0.4325 6.8805 -1.0236 H 1 UNK 0.0648 116 H14 -1.9890 5.5219 -2.4059 H 1 UNK 0.0647 117 H15 -0.1139 7.5562 0.4428 H 1 UNK 0.0912 118 H16 -1.7261 3.0197 -1.2135 H 1 UNK 0.0647 119 H17 2.4332 6.9344 1.9374 H 1 UNK 0.0373 120 H18 2.2958 7.1295 0.2074 H 1 UNK 0.0373 121 H19 1.8708 8.9537 3.4520 H 1 UNK 0.0679 122 H20 -0.6303 9.3226 1.8122 H 1 UNK 0.0622 123 H21 3.9344 9.0143 0.5195 H 1 UNK 0.2000 124 H22 3.9027 8.8138 2.1727 H 1 UNK 0.2000 125 H23 3.5755 10.3057 1.5083 H 1 UNK 0.2000 126 H24 0.8156 5.0566 -2.8313 H 1 UNK 0.2100 127 H25 -1.8096 4.7533 0.3445 H 1 UNK 0.2100 128 H26 0.9115 11.2129 2.0088 H 1 UNK 0.2102 129 H27 1.9055 9.3546 -0.7927 H 1 UNK 0.0288 130 H28 1.5091 10.7238 0.2179 H 1 UNK 0.0288 131 H29 0.3726 9.4080 0.0442 H 1 UNK 0.0288 132 H30 -0.2519 8.8154 4.7754 H 1 UNK 0.0255 133 H31 -1.7949 8.9237 3.9626 H 1 UNK 0.0255 134 H32 -0.7643 10.3305 4.0718 H 1 UNK 0.0255 135 H33 -1.1569 2.3133 -3.5996 H 1 UNK 0.0584 136 H34 -1.1368 4.0126 -4.0016 H 1 UNK 0.0584 137 H35 -3.3354 2.5988 -2.8519 H 1 UNK 0.2095 138 H36 -5.8865 -0.9630 1.1879 H 1 UNK 0.0637 139 H37 6.4612 -2.1214 -1.7103 H 1 UNK 0.0624 140 H38 0.9509 -3.7693 1.2242 H 1 UNK 0.1498 141 H39 4.2782 -2.0604 -0.9783 H 1 UNK 0.1495 142 H40 -0.4645 -2.7533 -1.0258 H 1 UNK 0.0646 143 H41 3.3705 -4.5108 0.1610 H 1 UNK 0.0599 144 H42 2.6451 -2.3671 2.0367 H 1 UNK 0.0381 145 H43 4.3594 -2.7076 2.0437 H 1 UNK 0.0381 146 H44 1.2295 -4.4787 1.9804 H 1 UNK 0.1449 147 H45 1.7109 -5.6940 3.0754 H 1 UNK 0.1449 148 H46 8.2402 -3.7606 -0.0862 H 1 UNK 0.1497 149 H47 10.7838 -3.2808 -2.5875 H 1 UNK 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-7.6926 -2.5410 H 1 UNK 0.0654 172 H70 -2.4387 -5.7585 -1.3731 H 1 UNK 0.0622 173 H71 -6.2731 -9.4672 -1.6182 H 1 UNK 0.2922 174 H72 -10.1458 -7.8133 0.6544 H 1 UNK 0.0658 175 H73 -7.6917 -10.7992 2.3055 H 1 UNK 0.0691 176 H74 -11.0324 -9.6048 2.0013 H 1 UNK 0.2921 177 H75 -5.3209 -10.6416 1.9083 H 1 UNK 0.2922 @BOND 1 2 1 ar 2 3 1 ar 3 5 3 ar 4 4 5 ar 5 6 2 ar 6 4 6 ar 7 2 7 1 8 8 3 1 9 9 23 1 10 74 9 1 11 10 25 1 12 49 10 1 13 9 11 1 14 10 12 1 15 13 8 1 16 7 14 1 17 15 13 ar 18 14 16 ar 19 17 12 ar 20 16 17 ar 21 18 12 ar 22 11 19 ar 23 20 13 ar 24 19 20 ar 25 14 21 ar 26 21 18 ar 27 16 22 1 28 15 24 1 29 26 37 1 30 27 26 1 31 45 27 1 32 26 28 1 33 28 40 1 34 27 29 1 35 30 39 1 36 30 43 1 37 28 31 1 38 31 41 1 39 37 32 1 40 29 33 1 41 33 31 1 42 33 46 1 43 34 30 1 44 32 34 1 45 32 35 1 46 30 36 1 47 36 42 1 48 35 38 1 49 38 36 1 50 38 44 1 51 1 45 1 52 46 47 1 53 11 48 ar 54 48 15 ar 55 49 64 1 56 51 49 1 57 75 52 am 58 53 51 am 59 54 4 1 60 54 50 1 61 52 54 1 62 50 55 am 63 56 53 1 64 55 56 1 65 56 60 1 66 51 57 2 67 52 58 2 68 55 59 2 69 60 61 1 70 61 62 am 71 61 63 2 72 64 65 am 73 65 66 1 74 66 69 1 75 65 67 2 76 66 68 1 77 68 70 1 78 69 71 1 79 70 72 1 80 70 73 1 81 74 78 1 82 76 75 1 83 76 79 1 84 89 76 1 85 86 77 2 86 78 79 am 87 79 80 2 88 81 82 ar 89 81 83 ar 90 84 81 1 91 84 85 1 92 94 84 1 93 86 74 1 94 85 86 am 95 87 88 ar 96 90 89 ar 97 87 90 ar 98 88 91 ar 99 91 92 ar 100 89 92 ar 101 88 93 1 102 95 94 ar 103 94 97 ar 104 98 95 ar 105 96 100 ar 106 97 87 1 107 98 96 ar 108 98 99 1 109 100 97 ar 110 100 101 1 111 5 102 1 112 6 103 1 113 9 104 1 114 10 105 1 115 17 106 1 116 18 107 1 117 19 108 1 118 20 109 1 119 21 110 1 120 23 111 1 121 25 112 1 122 26 113 1 123 27 114 1 124 28 115 1 125 31 116 1 126 32 117 1 127 33 118 1 128 34 119 1 129 34 120 1 130 36 121 1 131 38 122 1 132 39 123 1 133 39 124 1 134 39 125 1 135 40 126 1 136 41 127 1 137 42 128 1 138 43 129 1 139 43 130 1 140 43 131 1 141 44 132 1 142 44 133 1 143 44 134 1 144 46 135 1 145 46 136 1 146 47 137 1 147 48 138 1 148 49 139 1 149 50 140 1 150 53 141 1 151 54 142 1 152 56 143 1 153 60 144 1 154 60 145 1 155 62 146 1 156 62 147 1 157 64 148 1 158 66 149 1 159 68 150 1 160 68 151 1 161 69 152 1 162 69 153 1 163 70 154 1 164 71 155 1 165 71 156 1 166 71 157 1 167 72 158 1 168 72 159 1 169 72 160 1 170 73 161 1 171 73 162 1 172 73 163 1 173 74 164 1 174 75 165 1 175 76 166 1 176 78 167 1 177 84 168 1 178 85 169 1 179 90 170 1 180 91 171 1 181 92 172 1 182 93 173 1 183 95 174 1 184 96 175 1 185 99 176 1 186 101 177 1