49795178 -OEChem-04262414213D 51 54 0 0 0 0 0 0 0999 V2000 5.4311 0.5751 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 2.5211 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 4.2871 -0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -3.5303 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -1.5366 0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -3.7328 0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 -4.1437 0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -1.6853 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -2.8140 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 -0.4459 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -0.3699 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -2.9056 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -0.6014 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -1.7814 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 -3.0405 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 0.7952 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -0.5304 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 0.3751 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 0.5171 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 0.7859 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 1.9779 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 1.4227 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 1.4936 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 1.9591 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 3.1511 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 3.1418 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -4.3601 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 -0.4621 -2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 3.4775 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 5.4597 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 0.5600 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -1.7446 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -3.5591 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 -1.3135 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 0.3322 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -4.9498 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 -0.1086 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 2.0240 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 2.1434 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 1.9476 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 4.0325 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 -5.4400 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -0.2580 -3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -0.4506 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 -1.4421 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 3.0227 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 4.0118 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 4.2222 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 6.2748 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 5.7502 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 5.3489 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 49795178 > 0.8 > 3 8 14 16 12 11 7 9 5 18 2 21 6 4 10 17 1 20 15 13 19 > 42 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 0.05 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.57 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.06 5 0.33 6 -0.57 7 -0.54 8 -0.2 9 0.14 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 9 cation 5 5 6 8 9 15 rings 6 13 17 18 19 22 23 rings 6 16 20 21 24 25 26 rings 6 5 9 10 11 12 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7D06A00000003 > 120.9934 > 50.866 > 10439779 11 18339062810445152912 10498660 4 18410008866582560216 10670039 82 18261680393241787398 10937287 8 18337668594987608737 1100329 8 18121773933339477962 11059048 146 18198350554326544808 11059845 2 18120340260950628288 1200032 147 17899152519907780872 12107183 9 18118379810401794082 12788726 201 17900548079251516862 13617811 41 17975418223933472182 13878862 14 17612292070994225701 13944108 23 17255126644807176020 13965767 371 17968646117538808156 14114211 80 18122925139156594821 14790565 3 18195524784411808609 14848178 96 18194111928659433609 15198563 99 18267304412492527303 15439362 3 18122344575858153942 15513586 35 16880216651700152228 15961568 22 17474949204667285872 16087824 20 18409728500894945735 18681886 176 17691392019838660995 19302320 297 15894478699639117841 19427546 62 17976538317856257297 20567600 9 18194686969098793724 21033650 10 18115601486204623890 22393880 68 18412548721574226486 23559900 14 17835226854018384299 24771293 8 17552355901025233907 283562 15 18190735521824464347 3178227 256 17688882934419796011 4058900 60 17976834090336400705 46194498 28 17844265127735967622 469060 322 18192722365195005955 474 4 17977380534862066857 5252454 2 18188210888470636812 5895379 119 18044665424145111684 6523845 18 18124064297473927736 653340 110 18338231686453573640 7808743 9 18334861619121981004 9849439 229 18267006293922029929 9981440 41 18336536170814499731 > 578.97 12.44 6.96 1.24 7.26 0.4 -0.58 12.82 -3.47 -10.47 1.29 2.26 0.41 1.85 > 1278.813 > 312.3 > 2 5 10 $$$$