60233422 -OEChem-05112414563D 45 47 0 1 0 0 0 0 0999 V2000 -7.7399 2.1502 0.8135 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -2.3664 -1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 1.8129 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -0.9262 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -2.0857 0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -1.7085 0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 0.1271 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 2.3478 -0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9963 -1.2343 -0.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2157 -1.7020 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 -0.3843 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 0.5402 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.8466 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -1.1749 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 0.9621 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 1.4320 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -1.3070 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 0.9988 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4242 -0.9834 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 0.9445 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -0.4266 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 1.7829 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 -0.1994 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3845 1.1838 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1895 2.1558 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7150 -1.0926 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -0.6603 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 -2.5719 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 -0.9316 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -3.0677 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 2.5073 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 -2.3777 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 1.4765 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 -2.0596 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -2.9074 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0241 2.8594 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4804 -0.6801 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 2.9939 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 2.5899 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 2.8498 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 2.6487 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5552 1.2646 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7877 -0.1314 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -1.8015 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 -1.4922 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 35 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 25 40 1 0 0 0 0 25 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 26 45 1 0 0 0 0 M END > 60233422 > 0.8 > 4 110 105 76 65 13 32 96 74 53 94 80 33 19 62 70 31 104 89 8 106 10 38 40 46 71 109 84 95 98 64 51 100 15 101 113 24 102 42 37 83 16 57 23 79 75 9 5 67 112 7 66 72 92 52 41 88 82 111 18 108 99 30 69 2 114 50 91 56 20 45 60 63 73 54 97 48 28 6 61 87 55 59 29 47 17 107 3 103 58 12 22 39 49 11 85 26 68 36 43 27 77 78 35 90 1 93 14 44 115 25 86 34 81 21 > 35 1 -0.18 10 0.37 11 -0.14 13 0.31 14 0.72 15 0.41 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.18 25 0.28 26 0.28 3 -0.36 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.36 5 -0.87 6 -0.62 7 -0.62 8 -0.9 9 0.42 > 6 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 donor 4 5 6 7 14 cation 6 11 18 19 22 23 24 rings 6 12 13 16 17 20 21 rings 6 6 7 12 13 14 15 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 039716CE00000004 > 107.2741 > 50.783 > 10 15 18113625586289284489 10906281 52 18336558191402099294 11578080 2 13986099694879107332 12236239 1 18412262852423855251 12788726 201 17988653968741134201 12838862 33 18268692949692165841 13073987 5 18263643025291388970 13167372 99 18410573981114992288 13177829 73 18342174440824755435 13785724 45 17906449922816048218 14251764 18 18408884061654968751 14790565 3 18408605872497187572 14849402 71 18263087776314939533 14933364 13 18409452483639285755 15183329 4 18343587338756656918 15196674 1 18410291432185551927 15238133 3 18335148587308901733 15419008 145 18116422653523410120 1577012 14 18410856581357485709 15840311 113 18187651292665374605 16087824 20 18338518525992747149 16110190 28 18410013230575567669 18222031 100 13542469773927333986 18608769 82 18336831996147637291 19611394 137 18115602585980412235 20281389 69 18114179735227066125 20511986 3 18201145620374175402 20621476 66 18411140234019706841 21033648 29 17988629848193977618 21267235 1 18335420128664767546 21421861 104 17896023387551712658 23081809 10 18337385041241751086 23522609 53 18189634850217837213 23559900 14 17988072404483750585 24771293 8 18198329862071151576 2838139 119 18272081691683616189 3004659 81 18334858316919734838 3009799 131 16415756422877657826 335352 9 18409449181163162126 34797466 226 16629968849195521280 350125 39 18410293610193361637 397830 11 15358558486679741020 4073 2 18040722510205771939 4340502 62 16370442259173845570 5104073 3 18187639267099707402 5385378 56 18263081024663202267 59755656 520 17821445768618570395 6328613 192 18409452517709328620 7495541 125 11818995201345648918 9996256 80 18411981399502587119 > 499.41 20.32 2.52 0.89 7.97 0.38 0.05 8.22 -2.81 0.35 0.26 -0.33 -0.07 -2.32 > 1069.571 > 279.1 > 2 5 10 $$$$