46760508 -OEChem-03282418353D 59 61 0 0 0 0 0 0 0999 V2000 -4.2149 -0.2149 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1495 1.4659 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 -1.4207 -1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9234 -0.7195 -0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 -1.0978 0.5106 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 0.8812 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 0.3572 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -0.2528 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 0.0440 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 0.1854 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 -0.6127 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 0.2560 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 2.1324 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -0.4410 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.2995 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 0.7323 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 -1.9754 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 2.5634 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 -1.3315 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 -1.4627 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 -3.1154 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 -1.8277 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 3.2340 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 2.2913 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7020 -2.1610 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3185 -0.3132 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -3.6117 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5113 -2.9678 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 3.6324 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 2.6897 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 3.3602 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 1.5787 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 1.4770 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -0.9214 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 -0.8278 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 0.1729 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 0.4245 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 2.1625 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 2.8525 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 -0.6593 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -0.4282 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0967 0.4795 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 0.7407 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.1923 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -3.6311 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4132 -1.3787 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 3.4499 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 1.7713 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2342 -2.5394 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 -2.4323 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1092 -2.6315 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7416 -0.7636 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4246 0.7725 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8642 -0.6711 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -4.5009 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4674 -3.3591 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 4.1541 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 2.4852 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 3.6710 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 20 2 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 15 2 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 21 27 1 0 0 0 0 21 45 1 0 0 0 0 22 28 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 46760508 > 1.2 > 2 139 49 66 130 63 82 42 25 24 93 23 18 124 73 89 19 4 98 36 109 34 116 72 121 11 84 133 108 114 28 50 128 86 132 122 7 43 90 135 46 136 35 1 131 100 138 118 33 55 95 70 39 13 99 57 3 105 15 120 62 123 129 22 88 137 113 81 94 134 101 29 52 83 68 14 51 92 59 106 20 80 103 31 79 10 45 102 119 75 78 58 85 27 115 56 77 111 21 53 5 97 44 117 74 61 127 12 104 9 47 30 41 26 64 32 107 69 96 65 67 40 6 91 37 110 71 125 8 87 76 60 54 38 17 126 140 112 16 48 > 45 1 -0.36 10 -0.15 11 0.12 12 0.57 13 0.14 14 -0.15 15 -0.15 16 0.28 17 0.09 18 -0.14 19 0.08 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.3 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 36 0.15 37 0.15 4 -0.66 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.14 7 -0.14 8 0.06 9 -0.15 > 11 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 6 17 19 21 22 27 28 rings 6 18 23 24 29 30 31 rings 6 7 9 10 11 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C9823C00000002 > 95.5488 > 35.523 > 100830 39 18409729526400131844 10119406 146 18126574414449763470 10411042 1 18119812667432302191 10454371 7 18410858759259676868 10670039 82 18408879633480298549 11434127 23 18200026227338070733 12082328 90 18410855456946453438 12156800 1 17054482545413268673 12166972 35 17677332852200242196 12645989 146 18127968814126618831 12741549 16 17774450503207229507 13631057 29 18334855047911526353 13782708 43 17704069616766245566 13885169 127 18408322186255897614 14363568 33 17692254449577431881 14713325 29 18341616988134138890 15131766 46 16053764381922782400 15183329 4 18261388911302324594 15264996 142 17968396588170175793 15297060 5 18129943373748307329 15439362 3 17765438642826216396 15876981 60 18263365940140156863 16090146 7 17168155567761634826 19611394 137 18341896337376637008 20721686 56 18197771309789181657 21236236 1 18411981347567132812 21792961 116 17846783980232008814 249057 25 17895205432705278100 25269216 80 18262258676587379182 3418910 222 18191031295243500340 4073 2 18341055104071312742 445580 37 18334017198776758956 469060 322 18188787119101305969 4918590 53 16009041643773998556 497634 4 17967525779319267086 531348 171 18131063814445807198 > 610.4 20.21 4.4 1.31 56.19 1.13 0.11 -6.64 -2.38 -9.57 1.71 -1.19 0.31 0.83 > 1294.169 > 340.1 > 2 5 10 $$$$