53383338 -OEChem-04232406363D 57 60 0 1 0 0 0 0 0999 V2000 -1.2344 -1.0867 1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 1.2900 0.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 2.2201 1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 4.8924 -1.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -0.7466 -0.4272 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 -1.7005 0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -1.1210 -0.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 -0.5561 -0.5888 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8239 -2.2868 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 -1.1449 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 0.8980 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -1.9636 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 -1.2240 2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 -3.4500 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -2.8000 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 0.2513 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -2.1241 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -0.0015 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 1.6153 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 1.5232 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 -3.0067 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 -3.3197 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 2.9576 -2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 2.8656 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 1.0525 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -4.1923 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 3.5828 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 -4.3500 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 1.0882 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 2.3592 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 3.0097 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 5.4688 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -1.0499 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -1.6799 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 -0.8747 2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -1.6217 3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 -0.3467 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7865 -3.9831 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 -4.1744 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 -3.1294 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6138 -1.9864 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8420 -3.5554 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7844 -3.2530 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 1.1399 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 1.0215 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -2.9580 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -3.4512 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 3.5107 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 3.2899 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -4.9939 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -5.2715 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6315 0.3007 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.7521 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 3.9854 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 4.9850 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 5.4755 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 6.5138 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53383338 > 1 > 1 11 17 5 15 10 20 8 18 16 14 2 12 13 7 19 6 9 3 4 > 41 1 -0.57 10 0.57 11 -0.14 12 0.12 16 0.63 17 0.18 18 0.53 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.05 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.01 32 0.28 34 0.37 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 -0.63 8 0.5 9 0.3 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 4 9 13 14 15 hydrophobe 5 3 25 29 30 31 rings 6 11 19 20 23 24 27 rings 6 12 17 21 22 26 28 rings 6 5 7 12 16 17 18 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90AA00000001 > 106.5811 > 55.872 > 10165383 225 17914904368653357208 10305334 12 17610866068815794082 11227688 84 17626957374112709102 11297750 10 18194139437951526743 11513181 2 16986611980978437302 11578080 2 18196955304262002024 12160290 23 17613103742197705004 12422481 6 18336829817649256122 12788726 201 17822863102966689360 13140716 1 18339637820450138250 13149001 5 17906737998897984046 14028597 1 15096783799169778266 140371 6 18334296487620871645 14400156 266 17118886687279191588 14713325 29 18335974329221622728 14725015 67 18262809471077185483 14840074 17 18048879890219754916 14955137 171 17686352261841036476 15351339 4 16461923490209138513 15420108 30 17474679828265249373 15439362 3 17910100323243039568 15775530 1 18337955562969171190 17980427 23 17978238480407723899 17980427 26 17398362266688519005 18393751 57 17982164827613412578 1979834 28 18124055652069134739 20600515 1 17532093967752069859 20642791 13 18335700568395909523 20739085 24 18049732015947101345 21703447 108 18337386050332894499 21796203 349 17467375729376712089 229495 10 18059850662559915623 23536364 44 16250810639590837380 23558518 356 18263070033841456581 25019877 29 17128187348944104214 25223398 141 17464000972436996013 255183 313 17912919775861470738 3187 122 18114735048676160404 3380486 145 18266171906820734759 469060 322 17981867937704027959 484985 159 15652061987854928480 5171179 24 18270125591214408095 552612 73 18267604428394940404 621550 34 18341617056970043322 7399639 24 18340767130334303354 9777508 108 18190746323856721409 9981440 41 17983539041017829288 9982175 49 17476639149570429591 > 620.12 8.54 7.29 2.06 3.01 3.54 0.21 1.37 5.86 -3.69 -3.29 -0.47 -0.38 6.2 > 1357.715 > 334.7 > 2 5 10 $$$$