24892673 -OEChem-03292401243D 54 56 0 0 0 0 0 0 0999 V2000 1.5021 -0.5551 -0.4189 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4995 0.7825 0.2489 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 -2.4654 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 -0.6279 0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 4.1625 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 -0.8887 -0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7329 1.7231 -0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 1.2297 1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -0.4244 -0.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 1.2508 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 3.7265 1.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 1.2570 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 1.8691 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 0.9885 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -0.0922 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 -1.0706 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 1.9157 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 1.0467 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 -1.1321 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 3.3188 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 0.9624 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -0.0079 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 0.3124 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6776 -0.5222 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 -3.2649 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0644 -1.2764 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2191 -0.7986 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9928 -2.3071 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1475 -1.8291 -1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0819 -4.6996 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5343 -2.5833 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 2.8731 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9694 1.9631 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 1.0292 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 1.3556 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 -1.9430 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.4104 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 2.2127 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 1.4347 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 1.7638 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 -0.4595 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8485 -0.8102 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 3.0681 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 4.7027 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3404 -3.2099 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9092 -2.8893 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6498 -1.0823 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 -0.2290 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2928 -2.8956 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5679 -2.0457 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2678 -4.7681 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -5.0834 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9053 -5.3400 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2565 -3.3863 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 23 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 38 1 0 0 0 0 11 20 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 24892673 > 1 > 1 112 77 151 54 93 41 20 53 154 66 69 30 123 33 85 116 55 131 141 17 51 133 135 16 156 143 100 146 29 134 46 113 82 70 24 81 136 57 149 147 39 78 73 63 137 114 26 99 49 120 12 84 88 59 155 76 61 132 126 148 117 28 25 96 21 67 9 23 35 91 60 94 115 109 108 95 71 144 107 37 92 128 65 129 22 34 103 8 52 44 98 130 110 42 153 106 104 122 36 79 121 75 150 138 2 56 87 27 119 145 86 6 13 90 47 5 14 101 111 19 68 45 58 152 31 11 140 97 15 43 7 124 62 38 3 10 72 89 125 4 139 50 40 127 142 83 74 118 80 105 32 102 18 48 64 > 38 1 -0.08 10 -0.49 11 -0.8 12 -0.18 13 0.18 14 0.3 15 -0.14 16 0.48 17 -0.09 18 0.1 19 0.78 2 1.2 20 0.72 21 0.06 22 0.11 23 0.57 24 -0.01 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 31 -0.15 38 0.37 4 -0.57 43 0.37 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 6 -0.57 7 -0.65 8 -0.65 9 -0.66 > 10.8 > 10 1 10 donor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 12 15 17 18 rings 6 24 26 27 28 29 31 rings 6 9 12 13 14 15 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 017BD50100000001 > 63.8645 > 50.826 > 10049733 168 17703232793934711478 10066227 112 8358271319845848943 10066227 49 18334857208127719067 10411042 1 18338234857067937404 11386260 185 16515975843204089662 12166972 35 18272375325760825473 12539765 74 7997964704855161344 12592606 108 18409448068455610190 12645989 146 18409451410219553317 13248334 5 18265897050516000492 13782708 43 18334013887151362213 14251764 18 18343587364558180853 15198563 99 15864346892030506486 16991971 28 18337392643518916474 1754908 1 15913324693456692031 19301679 30 18128821837918491054 19841028 212 18189333473338583970 20165401 70 18337389328173701826 2026 5 18335138644381496867 20771845 140 17132397203173847262 21130935 74 18412544293040769488 21267235 1 18342463621442475524 21315763 28 18409449180714567733 23522609 53 18123786164014441453 23569943 247 18191304879600008074 23576562 1 14418992824682706215 25025965 108 18201424888672379695 3178227 256 18271814540000870423 33532 11 18408604759831820802 3711267 37 8286200586575444591 4112364 45 14188998034418765688 44880568 143 17313097575812883717 504579 68 13695583356511410399 5718773 13 18408885101100585194 6691757 9 15913313690076995325 9962374 69 18200867495909896671 > 595.51 28.74 4.38 1.06 26.91 0.87 0.14 30.9 0.28 -8.2 1.24 1.34 -0.04 -1.33 > 1232.338 > 339.9 > 2 5 10 $$$$