49786250 -OEChem-04262422573D 51 54 0 0 0 0 0 0 0999 V2000 -0.1890 5.2067 1.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4038 -1.1394 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 -0.5950 -0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -1.4413 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -3.5805 0.3076 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -2.6869 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 -2.3512 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 -2.1605 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 0.4407 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -0.0703 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 -1.8218 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 -0.4955 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 -1.5983 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 1.8936 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -3.4682 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 2.7826 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -2.0050 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -0.6484 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 2.3780 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 4.1560 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 -0.5121 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -1.4620 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -0.1054 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 3.7514 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 4.6404 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 5.1066 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 -2.2924 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 0.0559 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 -3.4540 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 1.4765 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 0.5249 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 0.0109 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -4.3403 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 2.4401 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 -3.6738 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 -2.7415 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -0.3270 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 1.7174 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 -1.7873 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 0.6219 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 4.1287 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3352 5.7078 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 6.1059 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 4.7567 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 -3.1482 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 -4.2871 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -3.7780 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 1.9045 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 2.1109 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6685 1.4560 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 5.8236 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 51 1 0 0 0 0 2 27 2 0 0 0 0 3 28 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 49786250 > 0.8 > 1 16 20 13 15 19 10 7 4 17 9 6 14 18 11 5 3 8 12 2 > 43 1 -0.68 10 -0.18 11 0.15 12 -0.15 13 0.05 14 0.03 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.42 27 0.57 28 0.42 29 0.06 3 -0.57 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 5 -0.57 51 0.4 6 -0.54 7 0.14 8 -0.2 9 -0.03 > 6 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 7 cation 5 4 5 7 8 15 rings 6 13 17 18 21 22 23 rings 6 14 16 19 20 24 25 rings 6 4 7 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F7AD8A00000001 > 95.176 > 50.861 > 10050765 1 18192148205525173378 102385 1 18048877394913399651 10411042 1 18336829822451255279 10439779 11 17617645571919581066 10670039 82 18335148575009698726 10937287 8 17832988247985854324 11059048 146 17693664714736552872 12788726 201 18259698999625491539 13402501 40 18342738572100249378 138480 1 15815933973556942117 13965767 371 17462002060181434166 14466204 15 16318640619677467875 14955137 171 18191030216800176275 15064981 194 18266476312417381476 15198563 99 18410011027125372701 15439362 3 17833827549768789565 15961568 22 18339646758440481740 16087824 20 18336546016177331965 17974551 9 13917373290244911172 18608769 82 18411699876568612056 19611394 137 17898864713938754202 20238998 120 18340770433654744953 21033650 10 18117867463795641334 21049683 271 18044381758428592015 21133410 221 17482788568398171472 21304253 13 18340493365367117211 21796203 349 17829085248327272251 22122407 14 15068632578004791006 23559900 14 18053379091595282579 24771293 8 18127687347596956563 24771750 20 17469052506437341487 283562 15 18333732394968895811 46194498 28 18060150834257240694 469060 322 18338248106271575243 474 4 16968013338372926161 4756261 7 17983323459867822185 50150288 127 16341741556419483329 5171179 24 18197484320311898149 6677587 24 14931487009706677399 7808743 9 18263924341733851328 9981440 41 18118961391121309928 > 584.83 12.43 7.21 0.97 15.88 9.7 0.08 -6.31 -1.2 -9.07 1.06 0.25 0.72 1.8 > 1292.292 > 314.7 > 2 5 10 $$$$