60188656 -OEChem-03282408093D 55 58 0 1 0 0 0 0 0999 V2000 1.1063 2.1057 2.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 0.3973 1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 2.0536 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 0.2178 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 2.1262 -2.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -0.0882 -0.1163 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1741 0.4472 1.0369 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5419 0.0378 -1.0309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3491 -1.4712 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 1.9142 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 0.2235 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -1.6366 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 1.1962 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -2.5703 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -0.0100 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 -2.9014 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 -0.5093 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -3.8351 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 0.0540 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 -4.0007 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 0.2380 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 -0.1705 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 -1.1029 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6635 1.2706 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 1.3239 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.9157 -2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 1.6627 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9979 -1.0433 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 1.3302 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6786 0.1733 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 1.6517 2.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.6844 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 -0.1905 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 -0.8822 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 2.2471 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 2.5574 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 -2.4680 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 -0.9888 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 0.7433 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 3.0532 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -3.0495 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -4.6910 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -4.9855 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 -0.0659 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 -0.7415 -2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 -2.0564 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 2.1793 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 1.1800 -3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 2.5077 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5173 -1.9439 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5416 2.2774 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7279 0.2198 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8276 2.3407 3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 0.6472 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 1.7469 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 40 1 0 0 0 0 2 11 2 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 13 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 29 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 60188656 > 1 > 1 109 149 32 64 47 145 132 85 136 105 29 106 61 52 70 89 112 98 99 23 73 137 56 72 102 30 135 124 110 140 76 87 28 148 115 146 5 25 97 84 31 116 21 33 50 74 144 81 20 22 96 107 128 134 82 127 100 80 10 141 54 57 90 59 101 93 36 75 77 41 15 123 91 49 130 118 38 53 68 142 69 14 34 60 35 40 67 114 26 37 94 147 13 42 86 139 8 113 143 55 39 104 95 103 92 122 17 2 16 44 43 3 111 66 117 46 119 65 7 129 120 63 126 12 79 138 125 133 78 6 11 18 19 108 58 121 9 48 83 131 62 71 51 45 24 27 4 88 > 43 1 -0.68 10 0.28 11 0.57 13 0.38 14 -0.15 15 0.2 16 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 37 0.15 4 -0.51 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.11 7 0.22 8 0.41 9 -0.11 > 7.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 6 17 21 22 25 26 27 rings 6 19 23 24 28 29 30 rings 6 9 12 14 16 18 20 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039667F000000001 > 98.0859 > 45.674 > 10165383 225 18408608089433522532 10835480 77 18334851672521133517 10906281 52 17386588911005402533 11135609 187 18409453621600306809 11181472 205 17701830882786809577 11578080 2 18192982734402080797 12107698 1 17022616452108789252 12596602 18 18059858368163780751 12788726 201 17560242414805931291 131258 43 17556304960936765110 13533116 47 18339927004682414755 1361 2 18113628888486158614 13617811 41 18408321112124255157 13835254 42 18263085422941964925 14114211 68 18336281097629712654 14461889 52 18187369860997234475 14675020 138 18341882001129062562 15082195 135 17314535676243353214 15183329 4 18040160617499776253 15537594 2 18202561779072750951 17349148 13 11097856242214109903 18608769 82 18189343519420154563 19319366 153 18412537700134919750 1979834 28 18187085044403565892 20511986 3 18411410697090797503 20775438 99 17247756747320078237 21285901 2 17603869957763633415 21521721 280 18339648939793355089 22149856 69 18261687986981187465 23522609 53 18057629606765986625 23559900 14 17974841779113477214 24771293 8 18262516017219810837 3004659 81 18263364685720256907 34797466 226 17275109431217768733 350125 39 18334295332501593486 4073 2 18186810184310045955 4340502 62 18411134749214737510 437795 51 18131072687953280715 5109719 28 18270685406020876673 552612 73 18265325115358834885 6004065 56 18041846233302101783 70251023 43 17985840224450146078 7399639 24 18188196612009862006 > 610.4 16.5 3.29 1.85 27.32 3.75 -0.05 -5.56 1.17 -4.21 0.58 -2.4 -1.6 0.87 > 1328.208 > 330.4 > 2 5 10 $$$$