4498620 -OEChem-05191318093D 45 48 0 0 0 0 0 0 0999 V2000 6.7125 4.7145 0.9548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 -0.7687 1.1914 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 3.2887 -1.5716 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 3.6323 0.4563 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 3.1747 -1.1128 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -0.9513 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -3.9064 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -1.8428 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -3.1919 0.3057 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 -1.2244 1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 -0.5686 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -1.7536 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 0.7806 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4804 1.3806 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7161 -1.3456 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 0.6175 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5587 -0.7455 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -0.7138 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 -3.0026 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -2.0859 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 0.6013 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -2.2245 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 2.8382 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -1.8114 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -2.7966 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -2.7319 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 0.9537 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 1.5208 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0151 2.2253 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 2.7926 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 3.1447 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -0.5078 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -2.0380 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 1.3750 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 -2.4074 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 1.0665 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3064 -1.3398 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -3.8205 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.9108 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 -3.7978 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.9055 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2568 0.2599 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 1.2842 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0518 2.4863 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 3.4992 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 26 2 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 41 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 38 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 30 2 0 0 0 0 28 43 1 0 0 0 0 29 31 2 0 0 0 0 29 44 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 M END > 4498620 > 1 > 1 133 73 54 100 151 30 134 51 29 104 145 10 43 82 93 86 89 15 101 132 135 149 40 103 114 7 69 98 65 105 143 125 19 62 70 116 121 107 78 128 75 146 23 53 90 120 25 56 113 16 26 136 58 129 33 60 28 137 112 115 88 21 127 102 96 55 48 141 13 110 119 147 59 79 52 131 50 95 17 80 49 41 27 99 9 106 11 71 108 111 12 83 122 77 148 74 4 92 18 150 91 6 57 5 87 97 31 24 84 34 138 66 3 22 144 67 124 126 140 37 14 118 109 85 142 44 139 20 61 35 42 94 8 81 117 130 36 2 123 32 47 39 38 76 46 72 68 64 63 45 > 43 1 -0.18 10 0.32 11 -0.14 12 -0.14 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.08 2 -0.08 20 0.44 21 0.05 22 0.05 23 1.16 24 -0.15 25 -0.15 26 0.71 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.18 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.28 7 -0.57 8 -0.49 9 -0.57 > 7 > 7 1 6 acceptor 1 7 acceptor 1 8 donor 5 2 9 12 19 20 rings 5 6 18 22 24 25 rings 6 11 13 14 15 16 17 rings 6 21 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0044A4BC00000001 > 53.937 > 35.523 > 11103572 95 8646185049718954917 11297010 23 17917161580769459598 11386260 185 18131080299479575878 11476731 118 18410012169275942925 11476731 99 18265604399354033701 11479125 193 18201428220880269884 11621639 148 18191314974039165443 12013929 29 18127701439005340417 12857493 111 17764312739273675662 13878862 14 18341041974451325486 14428016 30 18334572490482251284 14556957 393 17060063579977026705 14739800 52 17968088677759669339 14904385 31 18189615106632992100 14930077 153 18272359907054638399 15082195 135 18199749137438267387 15274700 147 17404019717811644996 15320295 198 18410580604150209156 15530120 55 17630865180418678253 15705408 1 16481660978560161022 18470217 77 17898581023191214747 20058555 10 18410577313835767936 20609170 92 18411144645473736228 20737093 269 16552795321996238096 21033648 144 18341905125027774915 21033648 29 18040443204187642739 21388113 180 18410575080405138992 21859007 373 18259983743541500734 23191077 185 18336536175321379027 23516275 100 18335976562251903708 23522609 53 16987746544313967507 23569914 2 17462246263158066445 2748736 6 18408038502816475922 2838139 119 18336265643989546211 3918712 181 18261380132094181757 437795 171 17836923769812588456 437795 96 18337673138768018296 44249763 50 18058440075162228618 60123966 16 18131081390079749558 636783 231 18265341788126771276 636783 253 18411130355933640585 9555976 147 13335022643404301525 > 600.16 22.88 5.73 1.26 2.4 3.26 0.11 23.13 -3.21 3.61 -0.53 -1.11 0.03 5.29 > 1302.71 > 333.9 > 2 5 10 $$$$