70511853 -OEChem-04252416383D 51 52 0 0 0 0 0 0 0999 V2000 0.8192 -0.9414 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0172 3.1777 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4393 1.2235 0.9328 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 2.7028 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9987 0.4635 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 -0.1746 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7867 1.2711 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 -1.0198 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0448 1.8811 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -1.6674 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8574 2.6504 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 -0.9970 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 -2.9369 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -1.5961 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 -3.5359 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -2.8655 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -1.6115 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -0.7490 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 0.3712 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -1.0669 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 0.8553 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 1.1732 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -0.2648 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 1.6918 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 1.9652 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6992 1.1154 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6387 -0.3221 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 0.6134 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 -0.8032 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1522 2.0673 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 0.6199 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -1.7989 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 -0.3959 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7779 2.5505 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6715 1.0955 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1733 1.9940 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2768 3.4809 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.0065 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -3.4681 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 -4.5238 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 -3.3902 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -1.7908 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -2.5683 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5151 3.6623 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 0.6285 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 -1.9352 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 2.0415 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -0.5506 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1979 1.4705 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4010 2.9847 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2585 1.9755 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 44 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 47 1 0 0 0 0 23 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 M END > 70511853 > 1.2 > 1 46 45 77 52 26 18 3 36 61 100 96 55 58 35 21 8 20 49 19 74 37 64 57 67 22 80 28 88 66 38 29 31 12 14 89 23 78 98 94 71 33 86 72 17 44 91 11 24 25 93 13 54 99 40 84 39 73 4 42 6 97 27 53 30 51 62 63 48 59 16 5 81 76 79 2 87 9 60 34 75 70 82 69 90 41 10 92 15 47 7 68 32 95 85 83 65 56 43 50 > 30 1 -0.36 10 -0.14 11 0.28 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.42 18 -0.14 19 -0.15 2 -0.68 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.63 25 0.28 3 -0.43 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 8 0.14 > 11 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 5 5 6 7 8 9 hydrophobe 6 10 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433ECED00000001 > 63.0036 > 35.522 > 10740516 88 8358265881458118137 10838868 160 18340762629979457705 11475781 23 18202291302873938630 12236239 1 18264488572094195326 12539745 222 12396291540280392567 12661589 4 10663825127083532100 12838862 33 18341885294862972089 13248334 5 18051132485125909127 13668630 136 10015587189965257131 14428016 167 8718531797987432441 15803439 3 16559032684256956167 15840311 113 18187649051003785863 17134984 74 12967124982506789228 1768 4 18341342115851738089 19427546 20 18129662049222513743 195137 95 18333728001106484677 20715895 44 18410580561115795967 20721686 146 18343303713025276580 21130971 5 11747210217920878232 21130990 3 9151168775392586137 21298829 104 18410012143748245285 21307412 95 12751222724374450645 21585481 151 8142078776609200461 21585482 111 18337393859343093716 23522609 53 17170129272811497334 23523787 8 16056871413126063159 23524908 199 17846225406739551590 25242607 90 10737577154528956733 255183 451 11239987954754391051 270888 7 18410295796510881511 2748736 6 18412263900854746537 2835820 25 14996836612690495925 300161 21 18272092742582045886 306946 40 17203317949960763976 312425 54 16515688857425797603 3918712 181 18341610391650571601 393628 179 18201714059512761313 406291 66 9367344825802083945 465052 167 10665230358319468082 5283384 27 18413108351391087001 54039377 194 9223229659010946561 5470011 282 12175612980225668211 6327066 14 18413108355812986255 636775 8 8935008087711035704 9896288 288 11242510226054559767 > 491.01 28.52 3.81 1.03 23.59 0.58 0 -41.31 3.05 5.02 -0.65 -0.77 -0.14 1.04 > 1012.943 > 282.2 > 2 5 10 $$$$