70603719 -OEChem-04182422363D 37 38 0 0 0 0 0 0 0999 V2000 1.6264 0.4575 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 -0.9634 -0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -2.0753 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 -0.4320 1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 1.1688 0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 0.3065 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 0.4075 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 0.2872 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -0.8694 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 -0.5530 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 -0.8189 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 1.5329 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 -0.2809 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 1.5835 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5639 0.4350 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 -0.7010 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 0.0151 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -0.5398 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 0.2717 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8604 0.7424 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 0.0256 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 -1.7509 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 2.4583 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 2.5414 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 0.8753 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -1.1453 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 0.1327 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 -1.3949 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 -0.8435 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 1.2728 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1327 -0.1541 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6341 -0.3311 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5477 -0.0992 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0918 1.5180 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0498 1.1652 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -2.7752 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 -0.8419 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 9 1 0 0 0 0 3 36 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 21 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 70603719 > 1 > 1 109 9 21 87 144 58 67 34 116 64 140 4 126 40 27 77 50 86 35 136 3 84 51 22 72 101 16 41 137 54 105 53 18 121 99 97 2 117 70 90 25 43 59 65 63 91 81 28 100 119 74 38 112 47 142 11 57 150 103 42 95 55 33 49 7 48 13 139 80 30 76 118 102 143 111 122 115 24 96 108 79 60 135 131 130 73 15 45 125 114 123 148 78 93 149 61 56 128 68 19 5 17 14 127 8 83 106 141 129 52 107 89 71 23 32 66 98 37 88 20 26 120 36 146 85 62 147 132 113 124 75 145 133 82 39 12 104 46 92 69 44 94 138 6 10 31 110 29 134 > 29 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.34 19 0.14 2 -0.23 20 0.14 21 0.66 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.53 36 0.45 37 0.45 4 -0.53 5 -0.57 6 -0.14 7 0.08 8 -0.14 9 0.08 > 5 > 6 1 1 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 6 7 9 11 12 14 rings 6 8 10 13 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 043553C700000001 > 64.7219 > 30.454 > 10354089 29 11530480026539948644 106641 1 11891340841734103237 11315181 36 15913325827717636083 11724838 91 12179849424655956024 11796584 16 16917069997014809902 12236239 1 17203892971927465243 12390115 104 17459462257252056885 12516196 113 17632572768799208616 12730499 353 18040719160669188698 12916748 109 17095519582966853124 13288520 33 14548735128092869101 13533116 47 18201439143346308122 13631057 29 14129350641198767057 13668630 136 16917068880149077252 13760787 5 18131348626411126600 14251752 14 17917426489171293129 14251764 18 16845573136352488721 14933364 13 17894349981697232933 15183329 4 17561082501196523693 15475509 35 13973413375736971382 15716309 27 12468352449473734065 17844677 252 17821731641056001957 17857418 61 17060336314589664118 18222031 100 15339121268921465112 20281389 69 16298378041906132189 20645477 70 18412265013325525434 21033648 29 18114451357491030873 21236236 1 18201441325068616033 21315763 178 17203887453427447726 220451 1 17632860836629813742 22061861 79 18410291393736704718 221357 26 18412542094392449700 2297311 6 17530687593790750695 2303208 19 18040444286498049219 23081809 10 17275386516637429217 23198884 109 18410853249043060557 23402539 116 14836405826861138729 23522609 53 17345496914085058096 23559900 14 18200869699349328392 29717793 49 17275393114451260692 300161 21 17917704742922213530 3004659 81 16845573132463703176 3014965 18 18339921520056689590 34797466 226 17458356251200933070 3545911 37 18259987097910724770 4073 2 18114184198120314090 542803 24 18411980264828906497 59755656 520 18131632305719436279 > 402.82 19.5 1.29 1.16 1.42 0.03 0.08 -1.77 2.96 1.33 0.02 -1.22 -0.04 1.47 > 859.757 > 221.6 > 2 5 10 $$$$