71219189 -OEChem-04232419313D 71 73 0 1 0 0 0 0 0999 V2000 7.0385 -1.1145 -1.8949 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2145 -0.4402 0.8225 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 1.9725 -0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 -2.9192 -1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 -2.6780 0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -0.9565 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -1.7053 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 -0.2023 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -1.3256 0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6878 1.1251 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8307 -0.1444 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 0.7897 -0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6656 -0.3258 0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7558 -1.5506 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -2.6505 0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2390 2.2464 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -0.9950 1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1236 -0.7011 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 2.6503 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -2.7781 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 3.2120 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -1.7726 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 3.5219 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 0.1989 0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1000 2.6966 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 1.3386 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 4.8559 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 -0.1383 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -0.5205 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -0.0731 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -0.3910 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -0.8787 -2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 -0.5509 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4389 0.2043 2.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 1.5183 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -0.4544 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 0.1201 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 0.4990 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 0.0181 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -3.4896 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 3.1453 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 1.9304 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -0.7204 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 -1.8547 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -0.1605 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4676 -1.4856 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7864 0.1609 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2419 -1.0757 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 3.4128 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 1.8003 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -2.7307 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -3.7641 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 2.2304 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 2.5192 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 4.1270 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -2.9580 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 0.4827 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 3.0176 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 1.2806 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 1.2262 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 4.9140 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 5.0365 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 5.6655 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 0.3532 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -1.2916 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -0.9505 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 0.1865 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 -1.1034 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 0.3168 3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 -0.4902 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 1.1812 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 12 1 0 0 0 0 3 53 1 0 0 0 0 4 15 1 0 0 0 0 4 56 1 0 0 0 0 5 14 2 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 22 2 0 0 0 0 8 31 1 0 0 0 0 8 33 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 32 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 71219189 > 0.8 > 1 38 46 60 17 40 4 21 55 56 63 47 49 37 9 59 62 10 6 30 57 43 53 39 14 64 24 8 12 36 25 52 2 22 27 7 58 33 51 19 11 45 54 44 34 3 32 23 42 50 35 5 18 16 61 41 26 28 48 29 20 31 13 15 > 33 1 -0.08 12 0.28 13 0.06 14 0.45 15 0.28 2 -0.29 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 -0.29 26 0.14 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.43 34 0.23 4 -0.68 5 -0.57 53 0.4 56 0.4 58 0.15 6 -0.43 67 0.15 68 0.15 7 -0.57 8 -0.57 9 0.06 > 5.2 > 11 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 1 8 31 32 33 rings 6 9 10 11 12 13 14 rings > 34 > 6 > 0 > 2 > 0 > 0 > 1 > 4 > 043EB7F500000001 > 70.6736 > 55.825 > 10032420 55 17676477350723767065 10653451 467 18202275910186065248 10670039 82 18260830375583714991 10864689 126 18339073766374182405 10930396 42 18269535257471836496 10940486 97 17843120565896069726 11513181 2 17838901786739798175 11828532 37 18191318267556401047 12104220 1 17846222120245908568 12422481 6 18055330678059930352 12645989 146 18269839868578319719 12788726 201 18261112929129804650 13402501 40 18412827975815273421 13726171 33 18190181178690377865 13811026 1 18342735239036517165 14028597 1 17822281354716497410 14068700 675 18187088351792881620 14117953 113 18413105061873400029 14251757 5 18334584554976605826 14294032 229 17970352516789009468 14856354 85 17822018635219110555 15082195 135 18338817658644973340 15183329 4 18260838085720203406 15274700 256 18408317801758673808 15328829 1 17458898246567924312 15419008 47 18130784552068363632 17492 89 17908142432167399815 19319366 153 17676201347166094667 19611394 137 17897462785812022123 19958102 18 18199762340922109542 21796203 349 17972917793296293225 23559900 14 18269835492449145833 24893992 56 18334298717225953779 3383291 50 18411419527306401851 340366 18 18129667537625760887 42626532 9 17461456998107645794 4280585 95 18408882940906427064 437815 12 18202848751285781737 469060 322 18338531745833123288 563151 74 16342560938001336776 59755656 215 18341336604237883814 7237137 82 18261396628894371036 > 673.08 18.78 4.06 1.63 23.97 4.32 0.1 -7.31 0.14 -4.16 -0.49 2.81 -0.29 1.69 > 1361.256 > 396.6 > 2 5 10 $$$$