131601 -OEChem-04262407073D 47 48 0 0 0 0 0 0 0999 V2000 8.6082 -0.0703 0.4711 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -0.2870 0.5214 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 0.9960 1.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3561 0.1412 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 -1.5722 1.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -2.3113 0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -0.1796 -0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 3.0779 -1.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 -0.3022 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -0.5431 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 0.5366 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -1.8436 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -0.9898 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 0.3123 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 -2.0678 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 2.3023 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0062 -0.6704 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 -1.2234 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 3.2889 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3544 -0.0642 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -0.1305 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 0.9945 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 -1.2386 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 1.0129 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -1.2204 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 -0.0946 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 2.1465 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 -1.0933 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 0.6262 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 1.5576 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -2.6906 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 1.1814 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 -3.0901 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 2.5384 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 2.3773 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 -1.6803 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 -0.7223 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 3.0629 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 3.2253 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 4.3126 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2361 0.9522 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9716 0.0108 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8852 -0.6675 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 0.6414 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 -2.1488 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6374 1.8910 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 -2.0909 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 27 3 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 M END > 131601 > 1 > 2 31 43 25 37 35 32 40 6 34 44 41 4 45 10 29 42 47 5 9 36 39 26 13 14 17 19 22 15 38 11 23 20 33 27 28 30 18 16 21 7 24 8 12 1 46 3 > 33 1 -0.11 10 -0.14 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.28 17 0.28 18 0.54 2 1.24 21 0.12 22 0.07 23 -0.15 24 -0.15 25 -0.15 26 0.11 27 0.48 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.55 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.7 6 -0.57 7 -0.55 8 -0.56 9 0.14 > 9 > 7 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 6 10 11 12 13 14 15 rings 6 21 22 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0002021100000002 > 59.4351 > 35.522 > 10670039 82 18130785633782755073 11045977 3 17385729131203073491 11315181 36 18334858321156692915 12596602 18 18040437737084080819 13167372 99 18341896256236144248 14251764 18 18409448085983093310 14251764 46 18410007740958490703 14429380 56 18188197789078808255 14790565 3 18341900670755694680 14849402 71 18187935044908896236 14856354 85 18060137682866985039 15131766 46 16735814517069760412 15183329 4 18202569488222035668 15419008 145 18335130944201058336 15419008 47 16660634159373837317 18335252 114 18334565858894029836 18335252 98 12175625100644437111 21033648 29 16588571106907079772 21150785 3 15410894080573189983 21267235 1 18260266331674259582 21315759 40 17988922266895245711 249057 25 18411708689926490573 249057 3 18408601492105383990 335352 9 18335138713733099574 34797466 226 15913328034951238952 3633792 109 18187639177522357901 397830 11 16661221380546104225 4073 2 17241051010596622698 4325135 7 18413103965823491079 5104073 3 18115584989277464458 54446538 1 18412827988331163337 > 532 22.96 2.57 1.21 2.54 1.95 0.12 2.16 -0.35 -0.91 0.47 -1.24 0.6 -2.86 > 1082.116 > 314.4 > 2 5 10 $$$$