71219385 -OEChem-05052410343D 55 58 0 1 0 0 0 0 0999 V2000 -3.2399 -0.8697 -2.8495 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -3.5562 1.7735 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 2.0199 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -1.0302 0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 3.6712 1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1697 -1.0983 -1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -0.4600 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 1.4576 -0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 2.6068 0.6023 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1479 -1.5485 -0.2168 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4055 3.4382 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2623 -0.5350 -0.4466 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9626 3.4727 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 -1.7846 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 2.7459 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7549 0.8032 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 2.5944 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -2.8430 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 1.6733 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -2.5645 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 1.4323 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 -1.6953 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 1.0211 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -3.1994 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 0.5836 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -1.4354 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 0.1637 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -0.0514 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -2.9483 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -2.0637 2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 1.7973 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 -2.4946 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 4.4084 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -0.3587 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 4.2402 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 3.9857 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -2.1043 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 -0.8729 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 3.3968 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 2.6324 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 0.6802 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 1.4454 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 3.2302 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 1.9879 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -3.8330 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 -2.8572 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 1.5837 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 4.2877 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -1.9165 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 1.1908 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -3.8888 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 0.4061 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -0.7473 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -1.8645 3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 -0.1970 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 48 1 0 0 0 0 6 12 1 0 0 0 0 6 49 1 0 0 0 0 7 27 1 0 0 0 0 7 55 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 47 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 M END > 71219385 > 1.4 > 1 64 65 35 19 29 8 85 28 31 90 24 88 46 76 40 47 54 75 49 84 10 80 4 81 57 67 51 52 37 44 5 95 48 22 32 50 92 16 3 87 78 69 53 2 61 43 6 23 55 34 26 14 56 73 7 62 21 59 66 71 74 17 13 91 39 45 60 9 82 83 41 58 72 18 38 27 20 70 63 36 89 79 25 42 12 68 11 94 30 33 93 77 15 86 > 37 1 -0.19 10 0.28 11 0.28 12 0.28 15 0.27 16 0.27 17 0.14 18 0.14 19 -0.14 2 -0.19 20 -0.14 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.19 29 0.19 3 -0.36 30 -0.15 4 -0.36 47 0.36 48 0.4 49 0.4 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 6 -0.68 7 -0.53 8 -0.9 9 0.28 > 7.6 > 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 6 19 21 23 25 27 28 rings 6 20 22 24 26 29 30 rings 6 3 9 13 17 19 21 rings 6 4 10 14 18 20 22 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 043EB8B900000001 > 71.7876 > 66.034 > 10119406 146 17831037736857201910 10721379 63 17545823458111224069 11370993 70 11314897703006989388 12156800 1 16372126826983409291 12293681 4 18338526235743392934 12422481 6 17755609348967594291 12553582 1 18199173019209971125 128993 33 17333364606747379299 13149001 5 18334579074508366594 13402501 40 18262523713769153447 14787075 74 18408326566536860535 17492 54 18113620058064890190 19026451 147 18054191467774747319 19319366 153 17687761440711198273 19930381 70 17983574392735159463 20764821 26 18194131921763344888 20775438 99 17911491484097303047 20905425 154 17900822970075186987 21285901 2 17177147579426363075 23419403 2 18191318279992435555 238 59 18334290967970555009 35225 105 16749253916209807205 392239 28 18263948569628531467 4112364 45 12326448306800461351 437795 51 18335419119463517199 4409770 3 16826701406816666972 463206 1 18412831256880689217 6287921 2 17773855597752444280 > 568.51 7.07 5.1 2.15 0.91 1.26 0.06 -0.24 -3.89 0.41 2.62 -1.12 -1.08 0.11 > 1227.652 > 312.6 > 2 5 10 $$$$