69220587 -OEChem-04232413233D 51 54 0 0 0 0 0 0 0999 V2000 4.4251 -0.3473 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 0.1769 -0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.6317 0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 -2.0861 -0.8522 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 2.5112 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 2.2455 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 2.8536 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 3.4164 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 4.0217 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 3.7591 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 1.3577 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -0.8193 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 0.6145 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 -0.6685 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 0.8043 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -1.7246 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -2.2484 -1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5287 -0.2409 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 -1.5068 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -2.2367 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -1.2855 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -3.1774 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -1.2749 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -3.1669 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -2.2155 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -0.3939 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 3.3933 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 1.3347 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 2.0694 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 3.1053 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.9812 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 4.2946 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 3.1701 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 4.1991 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 4.9348 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 2.9313 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 4.6406 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 -2.9027 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 1.7857 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 -2.7233 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -1.4882 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -3.2141 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 -0.0622 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 -2.3192 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 -0.5479 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -3.9287 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -3.9006 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -2.2642 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 0.4137 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0895 -1.3321 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -0.1993 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 11 2 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 69220587 > 0.8 > 1 9 114 90 14 118 172 85 148 83 109 168 40 111 119 50 64 149 99 138 20 77 19 133 170 79 27 154 93 123 150 171 108 63 115 117 4 54 48 137 165 49 32 94 35 65 60 2 158 45 167 140 52 113 18 152 132 84 36 53 161 82 57 96 162 42 134 43 107 173 59 25 66 28 126 5 46 58 135 147 89 78 76 24 74 88 70 10 39 157 120 47 8 3 81 146 51 145 21 41 38 151 92 80 127 106 56 128 124 6 31 104 23 166 16 100 87 98 130 17 125 103 97 34 110 12 164 13 143 116 101 156 160 144 95 67 44 112 105 129 33 136 37 72 91 163 169 62 142 121 153 69 15 141 29 155 73 22 7 159 139 55 26 75 68 131 61 86 71 122 30 102 11 > 29 1 -0.36 11 0.48 12 0.41 13 0.31 15 -0.15 16 -0.15 17 0.51 18 -0.15 19 -0.15 2 -0.62 20 -0.14 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 3 -0.62 38 0.4 39 0.15 4 -0.87 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.14 > 6.2 > 8 1 1 acceptor 1 4 donor 3 2 3 11 cation 3 2 4 12 cation 6 13 14 15 16 18 19 rings 6 2 3 11 12 13 14 rings 6 20 21 22 23 24 25 rings 6 5 6 7 8 9 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 042038EB00000001 > 80.4146 > 40.769 > 10675989 125 16759133093221736159 107951 10 17616555276711075148 1100329 8 18267021837614135758 11578080 2 17677038063109614541 11621639 254 12382706132878545130 11963148 33 17617656996596528139 12156800 1 15265132855023843960 12422481 6 18125126507980846624 12553582 1 18339913823417038954 12788726 201 17829059705687705682 13140716 1 18268148854027767999 133893 2 18196626679429579007 138480 1 18410013221389384388 14020679 6 18115045017256632811 14341114 328 18336828597958366810 14787075 74 18186524288946967162 14955137 171 18202013117879222966 15463212 79 17473542929089937461 15475509 35 17532965812281032259 15927050 60 17908146830002381950 17492 54 18116452482361314148 17980427 23 17987517023069546621 1813 80 18113611292121619840 18785283 64 18264500631787044253 19309040 13 14833838583000768130 20642791 178 18337685190630789045 20715895 44 17251736863496566981 20771845 171 17680708426439167463 21033648 29 16844438333179415059 23366157 5 18261681466877960069 23419403 2 18187909674040479525 23558518 356 17835516398885722966 23559900 14 18411410731418809321 25147074 1 18059016207103329055 3187 122 18120922919791616832 338550 245 18195243553826097692 350125 39 18412833495144076385 4409770 3 17467624902205381253 469060 322 18264216820590958672 5104073 3 18269294490364313107 5265222 85 17545610414585650324 5312544 6 18194964273651151783 67856867 119 18341332292844559687 90316 7 17977107864431299259 > 514.26 9.37 5.19 1.19 5.91 3.68 0.12 -3.89 -2.92 -5.14 0.29 -0.52 0.09 -0.78 > 1113.873 > 279.3 > 2 5 10 $$$$