6336781 -OEChem-10091919573D 52 53 0 1 0 0 0 0 0999 V2000 0.1241 2.4442 -1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -2.0447 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -1.9565 -0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8505 -1.6622 1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 0.4021 0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1317 0.3926 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 0.6035 -0.4552 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7061 0.0623 -0.4656 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5241 0.2515 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 0.6853 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 2.1208 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -1.4739 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 0.2881 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 0.6036 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 -0.8617 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -0.5016 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 1.4712 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 1.6356 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 -0.8275 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 -0.5768 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 1.5052 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 1.5603 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7863 0.3560 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 0.4542 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 -2.1646 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 -2.7671 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 0.1246 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 0.3378 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -0.7496 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 0.9250 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 0.2102 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 1.7425 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 2.7081 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 2.4525 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -1.8613 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -1.8407 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -1.7843 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 -1.3033 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 2.3703 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 2.4994 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 1.9457 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -1.7229 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 2.4299 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5535 2.3702 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4630 -0.4872 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4016 1.1918 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -1.3339 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9946 -2.2805 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5345 -3.0838 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4603 -2.4693 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5427 -3.5491 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 -3.1682 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 41 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 24 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 6336781 > 1 > 1 4 11 75 74 67 94 63 93 64 16 59 91 44 26 30 39 28 62 6 84 14 2 23 57 97 10 17 29 69 81 79 3 55 88 42 35 60 46 20 41 68 37 86 82 52 15 78 32 96 92 48 5 27 95 76 70 7 50 54 34 71 8 33 85 56 13 66 49 38 47 21 65 87 9 51 31 25 36 72 18 61 40 83 73 80 77 22 12 19 89 53 90 24 58 43 45 > 34 1 -0.68 10 0.14 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.45 46 0.45 5 -0.53 6 -0.53 9 0.14 > 9 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 4 7 8 9 10 hydrophobe 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 5 > 0060B10D00000001 > 92.8516 > 55.823 > 10 15 18339630240292213136 10673678 19 18044669818129127484 11315181 36 18408605872961612905 12166972 35 18412266163965518857 12236239 1 18335137630599682281 12516196 113 18040151820684248936 12596602 18 18343585152650036961 12597179 24 15769780177505510789 13533116 47 17203609251511274082 13782708 43 18272368659269506930 14117953 113 18260261929206168453 14251764 18 16845573115336510288 14341114 176 18411984675960968281 14933364 13 18411136935105165073 14955137 171 18410857672174002189 15849732 13 18409165527994285396 17844677 252 18411141320356782864 1813 80 17385721405121657500 18222031 100 17894914022794081728 18681886 176 18262511606688915161 18927931 339 17968099733748825987 19377110 9 14979963544982209951 19489759 90 17967531277293981369 20567600 75 18412263917433267972 21033648 29 18200856431800251609 21267235 1 18040441001797334665 21315759 40 16271921619331312845 21424621 283 10879994661595059590 21623969 137 17989491813818070606 21682296 61 18058738987537323718 21709351 56 18113611322908434461 2303208 19 18411989052405996682 23081809 10 16298382431441953352 23402539 116 18186514441440875817 23559900 14 18260823852325152681 249057 3 17894345593411846437 3383291 50 17604435223179772811 4073 2 18188211008930460746 46194498 28 18408606929992929932 465052 167 18131636669083896894 59755656 215 18336265643767753263 67856867 119 18115027545277619437 > 499.85 18.88 2.42 1.15 0.47 0.81 -0.31 5.75 1.67 0.35 -0.76 -0.5 -0.07 2.07 > 1041.726 > 284.8 > 2 5 10 $$$$