6918248 -OEChem-04242415413D 49 52 0 0 0 0 0 0 0999 V2000 7.5874 -1.7383 0.1808 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8564 -2.4893 1.2501 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9241 -2.6039 -0.9204 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 2.7182 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 1.3755 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 1.0063 -0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 0.5348 0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4716 0.8266 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 0.1920 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 1.7744 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 0.4800 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 2.1143 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 1.1055 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 0.7763 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 0.9044 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8112 -0.7122 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2822 1.5207 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 -0.3508 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1704 -0.5246 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 2.0543 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 -0.4519 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -1.9577 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 1.9533 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0078 -1.5607 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 0.7002 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0569 -3.0263 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4322 -2.8300 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 -1.7911 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 -0.6615 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -0.1138 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 2.6610 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 0.9750 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 1.2118 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -0.4486 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 2.3177 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 3.0249 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 0.2870 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 1.9919 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 1.6266 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 -0.1027 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -1.2585 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 3.0483 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3910 1.2344 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -2.1191 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3684 2.8503 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0636 -1.4082 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4456 0.6420 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 -4.0254 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0512 -3.6807 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 6918248 > 0.8 > 1 163 168 21 38 68 172 118 88 127 24 53 136 90 89 59 125 115 165 17 142 79 133 58 55 69 98 102 47 120 64 124 111 78 62 109 107 101 155 87 61 110 46 39 167 65 81 175 19 108 154 76 74 8 144 4 113 70 94 141 138 126 36 85 80 143 33 75 119 146 63 106 3 84 150 99 2 148 73 147 131 49 169 16 14 112 134 34 51 92 177 173 67 56 71 5 66 91 117 11 52 103 42 170 83 140 160 23 100 28 159 9 114 26 41 57 116 128 174 15 48 37 35 166 130 10 135 72 156 153 50 145 179 157 171 7 86 149 158 54 77 44 30 32 176 43 129 162 60 151 27 96 121 164 104 29 122 31 12 18 95 152 97 13 105 82 6 161 123 137 22 178 25 40 139 20 93 45 132 > 37 1 -0.34 10 0.27 11 0.37 12 0.37 13 0.27 14 0.3 15 0.1 16 0.12 17 0.69 18 -0.15 19 0.12 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 4 -0.57 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.84 7 -0.48 8 -0.55 9 0.27 > 6.2 > 8 1 4 acceptor 1 5 cation 1 6 cation 1 8 donor 5 7 8 16 17 19 rings 6 15 18 20 21 23 25 rings 6 16 19 22 24 26 27 rings 6 5 6 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0069906800000001 > 83.8766 > 40.7 > 10 15 16558746845260947768 10299344 5 18411140246535213680 10319926 262 18131622392507344409 10595046 47 18338802324319710232 10939801 23 18128254695728400548 11315181 36 18341053016965295481 11331351 85 18113904827530464061 11524674 6 17131830976133849447 11719270 70 17918276433013257118 11991303 11 14418143940700309153 12166972 35 18411140281149056425 12236239 1 18411139151551142521 12422481 6 18059856151617843390 125118 31 9007062361660115774 12596602 18 18272933834179511912 13533116 47 18410858763802590112 1361 4 18411981399059553510 13668630 136 17822289137097010131 13782708 43 18343863324770477000 14211702 104 18340496646036751303 14347332 77 18042115480169583264 14461889 52 18269267036463819528 14556957 393 15575003814427642430 15183329 4 17967810556999318802 15352257 5 18411418414582668630 15419008 42 17843406167935419061 15439362 3 17908425754623281829 17857418 61 18409168852673525109 18681886 176 18339356500071424257 20028762 73 18412544293479346542 21033648 29 14979969034314541337 21130935 74 18342457032735575834 21197605 99 18342177804275551342 21585483 132 18264753506371861395 21623969 137 17418100926751864302 21641784 216 14996555162359780956 21781055 127 17702665424980928009 23081809 10 18334304179300740860 23522609 53 18118716298940372260 23559900 14 18270110362120025001 23569943 247 17970342625020209642 24771293 8 18041842934657598668 255183 451 18336554799242670628 3004659 81 18260545628195157634 3663271 9 18272937136972556112 397830 11 17774147020052877936 4046055 25 18334295370386640357 4073 2 18115030835021393826 439807 62 18343303708323802243 5080951 261 15410598312678587701 5085150 59 18131630093479086679 5104073 3 18060421334648400761 531348 171 18335420128511858313 559249 180 18411136936091283655 59682541 35 12031790310268227615 9555976 147 17917162627824309145 96874 4 18410568509158514639 9831232 110 18270407071166308934 99344 41 18412543176571370474 9996256 80 18409446981543794308 999808 66 17968668224236751755 > 528.61 23.31 3.19 0.88 3.51 1.55 0.03 13.08 -0.03 -0.43 0.26 0.11 -0.06 -1.66 > 1144.511 > 292 > 2 5 10 $$$$