73425552 -OEChem-10101915553D 57 58 0 1 0 0 0 0 0999 V2000 -1.0624 -2.6640 1.2515 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 -1.9377 -1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 1.5351 -0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 -0.3723 1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 1.1848 -2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 2.1710 0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 1.4129 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9681 -0.4244 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 0.9165 -1.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -0.6420 -0.7594 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 0.2002 -0.9714 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -0.8668 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 0.1881 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7004 -0.5528 -0.0235 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5880 -0.5981 -1.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2355 -1.9894 -0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2996 -2.9067 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -1.6329 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 0.2973 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 2.4335 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3075 0.6542 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -1.7307 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -0.7391 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 3.8104 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 0.7252 2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3436 -0.2183 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6003 0.5748 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1090 0.3522 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8279 0.0216 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 -0.0321 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0750 0.8295 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 0.1322 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.2597 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 -0.1843 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 -2.3996 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 -2.5716 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 -2.9517 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 -3.9196 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -2.3273 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 4.1067 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 4.5191 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 3.8297 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2178 0.9136 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 1.5473 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 -0.2079 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -1.6143 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 0.5426 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4580 1.6273 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4652 -1.2705 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -0.2192 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9552 1.3933 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2273 0.3092 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9902 -1.0234 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6610 0.0371 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9570 1.8732 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2888 0.8100 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9409 0.4158 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 9 30 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 73425552 > 1.2 > 1 56 6 13 132 69 115 82 16 33 104 110 88 83 108 126 109 78 86 123 41 51 64 73 72 42 81 84 62 70 119 94 29 30 87 106 116 129 46 131 99 105 49 61 67 130 97 14 44 4 53 96 118 121 18 124 107 34 113 101 52 133 63 103 75 100 65 28 39 43 57 20 125 74 45 26 98 71 79 19 7 66 36 59 102 27 68 112 80 35 17 85 127 25 120 111 37 40 114 38 48 50 76 93 32 3 91 90 31 128 122 10 89 95 23 55 5 11 54 60 117 47 58 22 24 9 8 77 92 15 2 21 12 > 28 1 -0.15 10 -0.47 11 -0.66 12 -0.49 13 0.28 14 0.28 15 0.58 16 0.28 18 -0.04 19 0.84 2 -0.56 20 0.66 21 0.66 22 0.16 23 0.5 24 0.06 25 0.06 28 0.28 3 -0.43 30 0.78 39 0.15 4 -0.43 46 0.37 5 -0.57 6 -0.57 7 -0.57 8 -0.43 9 -0.57 > 13 > 10 1 11 donor 1 12 donor 1 2 acceptor 1 31 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 2 13 14 15 16 rings 6 10 11 18 19 22 23 rings > 31 > 0 > 4 > 0 > 0 > 0 > 1 > 4 > 0460629000000001 > 57.2298 > 50.796 > 10 15 17967814967808996283 10162869 55 18200864176237410349 11456790 92 18334573529874776537 11534866 41 16877662349234860291 12035758 1 18261658342832080032 12633257 1 18188479290126015458 13692114 37 18114186371849019947 14170010 4 18412546500453531774 15475509 35 16660909033624246912 15840311 113 17346878962015568240 20157964 124 18273216382697644639 20771845 140 15502364643722247240 20812841 46 18408605834274816947 21057603 238 16953642863559569990 21792934 111 18408040698515864317 22224240 67 18333449838098153059 22956985 138 15649280145536894355 23559900 14 18411139160415253910 24893992 56 18336548309420492075 3178227 256 18259701203059303817 4093350 32 17704073971198633958 60111433 81 17201907357535458816 6081469 158 12175629468447043584 > 568.79 25.82 2.7 1.38 79.22 0.94 -0.31 5.6 -12.27 -5.33 0.29 -1.92 0.24 1.16 > 1169.788 > 325.9 > 2 5 10 $$$$