23576 -OEChem-04252406003D 51 55 0 1 0 0 0 0 0999 V2000 -0.5196 3.7933 -0.5078 S 0 3 2 0 0 0 0 0 0 0 0 0 0.3328 -0.8170 -2.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 0.0583 -0.8121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 0.8514 -0.8707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 1.1743 0.1275 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7694 2.4283 -0.5096 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3607 1.4061 0.3351 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5899 2.8770 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 2.9504 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 4.7247 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 3.7870 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -0.0630 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -0.6990 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 0.9739 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -1.9752 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 0.0702 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -3.1358 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 -1.9730 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 0.5389 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -1.2188 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 -4.3182 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -3.1553 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -0.2984 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -2.0561 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -4.3280 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 -1.5959 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 0.8751 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0461 2.2554 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 0.7993 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 3.1031 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 3.2095 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 2.1401 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 3.5850 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 5.5436 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 5.1581 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 4.3466 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 3.1458 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -0.9379 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.0743 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 2.0187 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 0.7069 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -3.1406 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -1.0650 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 1.5479 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -1.5885 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -5.2312 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -3.1629 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 0.0601 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -3.0665 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -5.2486 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -2.2479 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M CHG 1 1 1 M END > 23576 > 0.8 > 1 92 137 36 103 115 50 133 113 41 88 93 15 91 114 23 101 40 118 105 68 108 59 62 132 21 81 90 75 136 11 34 109 95 125 121 78 134 43 97 45 82 71 35 116 70 27 67 66 74 37 84 38 127 124 102 87 117 130 79 122 119 110 100 77 94 106 28 123 31 42 61 104 60 22 99 53 135 73 52 120 131 9 14 56 54 19 8 55 107 24 129 57 126 86 32 111 33 29 69 98 63 76 10 58 96 30 6 48 89 85 44 18 25 83 20 128 7 65 16 39 51 112 26 12 46 17 47 80 5 49 13 4 64 72 2 3 > 5.2 > 6 1 2 acceptor 5 1 5 6 7 8 rings 5 1 6 9 10 11 rings 5 3 4 5 7 12 rings 6 15 17 18 21 22 25 rings 6 16 19 20 23 24 26 rings > 26 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 00005C1800000001 > 65.0193 > 31.27 > 10074138 170 18339909429533964896 11070050 100 17409398090682057113 11421498 54 17901690463501434804 114674 6 17180248223528400626 11578080 2 17463386658726946757 12156800 1 15512300800989567250 12160290 23 18058465234980513053 12506688 2 18118682351560315350 12553582 1 18196097865633821398 12633257 1 17983035610927183827 12788726 201 18263378004487071162 13004483 165 18409450327507869675 13140716 1 18267866266728081881 13583140 156 17618218851010841023 14178342 30 18336256843912435850 14705955 166 17846205610233198697 14844126 61 18336815421183040050 14866123 147 18050001095564462450 15475509 35 16959310132835893747 15927050 60 17693097362436125255 16728300 4 17317602076734195313 17974551 9 17984400963945405250 21033648 29 17836065785960651840 21049683 118 17481107169287573089 21703447 108 17259908941147729971 21796203 349 17757855681040101898 4058900 60 17332824746923418904 463206 1 17827924254058933818 5265222 85 17616273390156151158 5309563 4 17979348995350971122 5385378 56 17187287863905462857 58807428 26 17835806296071702760 59554788 281 18193277382206479789 6004065 56 18198890595826509095 6371380 46 17692807095977987306 7097593 13 17763757876611446235 79837 15 18194689155136472545 9981440 41 17344324684755720150 > 523.09 7.32 6.75 1.61 10.48 0.17 -0.11 -4.33 3.12 -9.06 2.34 0.2 -0.43 -0.03 > 1123.129 > 291.5 > 2 5 10 $$$$