82338 -OEChem-04262405303D 48 52 0 0 0 0 0 0 0999 V2000 0.7059 1.2254 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 1.2253 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -1.2247 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 -1.2248 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 0.0005 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 2.4509 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 2.4505 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -2.4500 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 -2.4504 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 3.6590 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 3.6588 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -3.6583 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -3.6584 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 0.0005 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 0.0003 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 0.0004 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 0.0002 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 0.0000 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4558 -0.0002 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1519 -0.9874 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1517 -1.0952 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1519 0.9871 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1522 1.0946 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 -0.9877 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5465 -1.0955 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 0.9866 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5471 1.0941 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2442 -0.0008 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2442 -0.0010 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 2.5109 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 2.5104 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -2.5099 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -2.5104 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 4.5996 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 4.5993 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -4.5987 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -4.5990 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -1.7634 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6216 -1.9558 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 1.7635 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 1.9555 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0899 -1.7564 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0894 -1.9481 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0900 1.7550 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0906 1.9463 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3303 -0.0011 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3302 -0.0013 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 3 0 0 0 0 16 18 3 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 30 2 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 82338 > 0.6 > 1 > 44 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.07 16 -0.07 17 -0.07 18 -0.07 19 0.07 20 0.07 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.07 6 0.07 7 -0.15 8 -0.15 9 -0.15 > 0 > 5 6 1 2 3 4 5 6 rings 6 1 2 7 8 11 12 rings 6 19 21 23 25 27 29 rings 6 20 22 24 26 28 30 rings 6 3 4 9 10 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000141A200000001 > 87.2975 > 25.426 > 10050765 1 18050286964154884627 10076449 9 18333169470458126788 102385 1 17762338011445537808 10906281 52 18338254703056471977 10930396 42 18268969008841522888 1100329 8 18338797939104677898 11135926 11 18410848838053924671 11136131 41 18118119178295475555 12133447 93 18129394725640615652 12838862 33 18338782472927451493 13140716 1 18266740362251900650 13617811 41 18335433344115497412 14068700 675 18130788975320435745 14117953 113 18411421708621910612 14394314 77 18340208497018583353 1454969 45 18410293588232644008 14790565 3 18410864260538166253 14849402 71 18409732893744143073 14937079 2 18338799034591390168 15131766 46 15794009119769212670 15439362 3 18121779701406982413 15849732 13 17918275367892782237 15927050 60 17836083742574896148 16087824 20 18410573943178341477 16628084 112 18189325784940766178 16728300 4 17534879932780507610 18681886 176 18271237318335114651 19319366 153 17749381573268630346 19611394 137 18115038527361315955 20028762 73 18273496784354316815 20721686 56 18336551521028238747 21583282 1 17387429036800217020 21792934 111 18410845569504918392 21792961 116 18113889416981180517 22224240 67 18413949485907012274 22311459 1 18410856559882428166 23559900 14 18269831081913579584 23569917 315 18413114974005031991 24771293 8 18201164273512178385 24893992 56 18411138082969319299 25019877 29 18201721734718961934 283562 15 18340491045357115040 3178227 256 18336560386335810987 335352 9 18410855494493175285 350125 39 18410292501659308524 4017518 198 17560809848584514678 484989 97 18192714677615300851 5219985 9 18410291414964212237 5486654 2 18411703188215302526 5758199 1 18341896281763569267 6009941 240 17095529525447125810 6138700 20 18410575088979158227 > 617.39 21.91 3.69 0.72 0 0 0 -0.01 0.01 0.2 0 -0.2 0 -1.14 > 1395.514 > 298.3 > 2 5 10 $$$$