71474733 -OEChem-03292403313D 35 36 0 1 0 0 0 0 0999 V2000 0.0703 4.8348 0.1536 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 -0.9854 -0.6906 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 -0.4640 1.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -3.5063 -1.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -0.7121 -0.4752 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2015 -1.5972 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 0.7862 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.0307 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -1.3663 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 1.6354 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 1.3047 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -1.5513 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 3.0031 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 2.6724 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 -0.7154 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -2.4173 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -0.7810 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 3.5215 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -1.3313 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 -0.9389 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 -0.3609 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -0.9743 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -2.6563 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -1.4572 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -0.3747 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 1.2436 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 0.6861 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -1.8590 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 3.6645 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 3.0776 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 -1.4659 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 -0.7645 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -0.2741 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -1.0969 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 0.6139 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 17 2 0 0 0 0 3 15 3 0 0 0 0 4 16 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 18 2 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 71474733 > 0.6 > 2 104 129 52 40 58 63 101 86 147 122 85 128 111 21 108 72 112 110 18 114 74 115 96 142 90 64 141 41 130 116 140 124 67 134 137 20 1 107 144 125 126 113 79 50 98 143 94 83 59 131 34 48 139 133 95 70 99 47 109 136 117 69 92 4 11 80 15 19 7 120 54 27 97 51 57 24 12 87 146 31 93 10 138 61 46 9 71 25 106 121 33 45 76 6 36 62 5 105 3 32 89 132 53 118 56 75 145 13 78 68 119 49 60 43 77 88 30 16 135 123 73 26 127 29 148 22 38 91 81 35 102 84 44 100 14 8 37 66 23 55 17 82 42 39 103 28 65 > 28 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.36 16 0.36 17 0.17 18 0.19 19 -0.15 2 -0.62 20 -0.15 21 0.14 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 4 -0.56 5 0.14 6 0.14 7 -0.14 8 0.4 9 0.17 > 4 > 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 2 9 12 17 19 20 rings 6 7 10 11 13 14 18 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04429E2D00000002 > 49.4331 > 25.373 > 10165383 225 17253467954507437853 104564 63 18050010991189763087 11244481 83 17460305788026832616 11578080 2 17057211399169294515 12160290 23 17830447285151082220 12788726 201 18262229998520621712 13134695 92 18338221760699594357 13681431 1 18336553810318958724 14181834 199 18195234748915917294 14866123 147 17254284418921586883 14955137 171 18123491615725987234 15295992 7 18113893910276425827 15420108 30 17910382120019693072 15490181 7 17256249770385879100 16945 1 18272370927059653562 17138139 8 17258458212706036237 17357779 13 18340201891126409598 1813 80 17985576414278155454 18785283 64 18119259608223450987 18981168 100 17461427311763004951 19591789 44 16822786539413910703 20600515 1 18412268332944823130 21041028 32 18337969917092726705 21524375 3 17254847888580919968 229495 10 17129548325459144046 23175994 123 18334581234977429035 23419403 2 17756099614820303452 23526113 38 18260257560338483815 23557571 272 18263632971152393262 23558518 356 17905319633609682670 238 59 17978213178538865175 31174 14 18046647843208954427 3380486 145 18268971194288935054 350125 39 17546176658408910418 5845 1 18342449318689540278 6049 1 17604710113902499783 621550 5 17461760347954291195 70251023 43 18056192471184016918 7226269 152 17971731316653060272 7364860 26 18121229928301240660 81228 2 18119529843075627240 > 409.95 5.8 4.46 1.72 4.25 4.8 0.03 -4.69 -0.04 -3.85 0.6 0.5 -0.24 0.94 > 869.337 > 225.1 > 2 5 10 $$$$