443936 -OEChem-05052403473D 70 73 0 1 0 0 0 0 0999 V2000 -2.1150 -0.0603 -1.1740 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 -2.5340 0.8236 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -1.0519 -0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 2.4475 1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -0.6813 2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 1.3654 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -2.3529 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7246 0.5253 -2.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 3.4248 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -0.0204 1.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4034 -1.1392 0.8147 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8437 -0.6792 1.0821 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2040 0.4866 0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9386 -0.8339 0.7402 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3190 1.0941 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -2.2987 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 1.6175 0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7077 0.9462 0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6890 -2.1885 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -1.8584 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 0.5477 2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 -1.4338 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5870 -0.3050 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -0.1649 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 1.6024 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 1.9859 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -0.4315 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 1.1694 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 1.8625 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -1.8375 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 0.6443 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -1.9681 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 -2.1250 -2.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 2.5448 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 -0.9146 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 2.6146 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 -1.4682 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 -0.3270 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 1.9429 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 0.7271 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -2.2079 2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -3.2661 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 2.2526 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -3.0634 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -2.2596 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -2.6310 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -2.3447 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -0.1765 3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 1.4320 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 0.8494 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -1.1255 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 2.6313 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1114 1.6595 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 1.0476 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 2.9174 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 3.2621 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 -1.3310 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 1.2047 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 1.9604 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 2.6516 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -1.0785 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 -2.8381 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -2.2525 -4.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 -3.0253 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 -1.0155 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 0.0073 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 -0.8053 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2279 1.7901 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1411 3.5583 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2103 2.5746 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 24 2 0 0 0 0 6 28 1 0 0 0 0 6 34 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 443936 > 1 > 1 6 13 15 14 7 4 11 10 12 5 8 3 9 2 > 29 1 -0.34 13 0.34 14 0.34 17 0.28 18 0.28 2 -0.34 22 0.48 23 -0.28 24 0.45 26 -0.29 27 -0.14 28 0.34 29 -0.14 3 -0.43 30 0.66 31 0.54 32 0.06 34 0.66 36 0.06 4 -0.68 5 -0.57 55 0.15 56 0.4 57 0.15 6 -0.43 60 0.15 7 -0.57 8 -0.57 9 -0.57 > 9.4 > 11 1 35 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 10 11 14 16 19 rings 6 10 11 12 13 15 17 rings 6 12 13 18 20 22 23 rings 6 18 23 26 27 29 31 rings > 36 > 8 > 0 > 0 > 0 > 0 > 1 > 2 > 0006C62000000001 > 108.1958 > 55.926 > 10319926 262 11023833855357415055 10369192 42 18196940092152802876 10498660 4 18187644678647528739 11135926 11 17560809874427624702 11578080 2 16806981334542343845 11763715 3 15625397701716781634 12422481 6 15502363526661270510 13224815 77 18335698313195285611 13782708 43 17060054796357722238 13911987 19 18271520991981711073 15361156 5 17702676440527841717 15799311 1 16486976210693489943 15961568 22 18187645851300961212 17980427 23 16009025137903190390 1813 80 14692571001048933514 18608769 82 18040428924597263731 20511986 3 17023446600235313379 20775438 99 18342735230637188934 22182313 1 18189638166301348082 22393880 68 18260276234650435087 23522609 53 16486154888455779433 23559900 14 18340210687525347874 23569914 152 17408799921980672637 2838139 119 18116145765782813136 34797466 226 18411698786053165845 44802255 64 17622751008767254428 46194498 28 18130798819859413414 513532 50 18334016082312089724 > 685.23 15.1 3.13 2.46 0.37 0.83 1.32 5.06 9.3 -3.56 0.19 -0.74 -1.03 2.66 > 1473.398 > 376.5 > 2 5 10 $$$$