60193801 -OEChem-05132406533D 67 72 0 1 0 0 0 0 0999 V2000 -1.5320 4.1004 -1.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -1.7426 3.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 1.3201 0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 -0.0010 -2.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -3.0200 -1.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 2.6904 -0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -0.1760 0.9624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -2.6123 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 0.9958 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 1.8442 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 2.0745 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 0.8804 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -0.4080 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 -1.5214 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 -1.5700 0.9904 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7428 4.3700 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 3.7127 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 -0.8096 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 5.4855 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 5.7808 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -2.2086 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 0.1748 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -2.2053 2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 -0.9293 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 -0.1577 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -3.9880 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0609 -2.9778 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -0.6654 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -1.1003 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 -0.9162 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 -2.3051 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 0.3706 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -0.0466 -2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -4.4391 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 2.3825 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 1.3555 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 1.7443 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 2.7302 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 0.6152 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 1.8371 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -2.1654 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 3.7088 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 5.8028 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 5.5509 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 6.0454 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 6.3157 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 -1.9502 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -3.2953 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -1.8642 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 0.9241 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -4.4319 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -4.0339 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 -4.5302 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -4.0545 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 -1.6076 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8132 -0.3570 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 -1.0844 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 -2.0866 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 -0.4061 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -2.1600 4.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 1.3851 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 0.4107 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 -0.2950 -3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 0.9471 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 -4.8456 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -4.8517 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 -4.7557 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 23 1 0 0 0 0 2 60 1 0 0 0 0 3 22 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 60193801 > 1 > 1 19 16 7 28 26 6 13 27 17 11 20 2 18 31 29 21 4 30 5 9 22 32 10 12 14 23 15 25 3 24 8 > 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 -0.1 17 0.63 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.57 23 0.28 24 0.06 25 -0.15 26 0.26 27 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.28 4 -0.56 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.36 50 0.15 54 0.15 59 0.15 6 -0.51 60 0.4 7 -0.66 8 0.05 9 0.16 > 9 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 13 14 18 21 rings 6 18 21 25 27 30 31 rings 6 4 24 28 29 32 33 rings 6 7 9 12 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C0900000001 > 97.9478 > 61.084 > 10190206 1 18336827498467552468 10815517 723 18271541835927529921 10871710 139 18261403203983074268 11049842 53 17692516832717701530 11115154 58 18337104692163260847 11297750 10 18129652119225853608 11386260 185 17981864644561222015 11421498 54 18186236221306116659 12788726 201 18408880720154601419 13540713 5 18042955481341501162 13583140 156 15869701329290828113 140371 6 17763182844693495233 14068700 675 18335699498622246100 14114211 80 17837224679204953136 14294032 229 18267314144218909256 14790565 3 17836086667584891609 14955137 171 18192163792087357635 15081414 286 17979351190290282081 15198563 99 18412547621867725869 15347590 135 11098121221087146431 15448158 71 17461731584764363292 15475509 8 18271816773742930735 16090146 7 17095514111626873106 16988056 13 17906151191071289549 18681886 176 18124863806153653283 21033650 10 18191331333141723542 21285901 2 18059862800322279726 21304303 94 17480865216778709060 23559900 14 17835791273051717303 244849 19 17488437742760159688 24771750 20 16893424153156212013 25147074 1 17970056747864913754 255183 451 17983575492737833351 283562 15 18408316692190710722 3388396 114 17901976323872630516 3552219 110 15292459189592456402 4066623 53 18264194993023952028 4353968 344 18196393605363032908 5252454 2 17972319517210494204 6058803 2 18043799901766007026 > 655.41 10.63 7.1 1.9 11.33 8.63 0.36 -4.27 -6.82 -14.83 -0.46 1.88 -0.5 -2.05 > 1427.802 > 357.3 > 2 5 10 $$$$