71532231 -OEChem-04162404263D 88 89 0 1 0 0 0 0 0999 V2000 0.3726 3.8638 -1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 2.8256 1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 -0.6319 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 -2.4924 1.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -0.5190 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2028 -1.4288 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -4.1344 -1.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 1.1698 0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 0.8228 0.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -3.2137 -1.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8462 -0.1560 -1.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 3.8517 -0.3575 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3545 3.7361 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 2.5057 -0.7137 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0351 2.7620 0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5356 2.8954 -0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3430 1.4275 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 2.9635 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 1.7489 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 0.1881 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 4.2154 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 0.6355 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -0.3495 0.5781 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3791 -0.0224 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 -0.8207 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 5.1486 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 -1.6770 0.9626 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7574 -2.1788 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 0.3013 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -1.2629 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 -2.3279 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -1.4943 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4369 0.3668 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -3.4378 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -4.1561 -2.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -1.8219 1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 -2.9121 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 0.2133 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -2.3757 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 -3.8624 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9066 1.4579 2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -3.1604 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9981 1.3364 3.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 4.8116 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 4.6500 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 3.7544 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 2.0732 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 1.7725 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 2.8827 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 1.8796 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 1.1098 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 3.3802 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 2.1402 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 3.7368 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 1.8757 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 4.3594 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 5.0730 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 4.2409 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 2.5301 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 0.0872 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 5.1144 -3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 5.9094 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 5.4230 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 -2.1957 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -0.7522 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 0.4922 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 0.8749 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 -3.2703 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 1.7543 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 -1.0710 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2666 0.1721 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 -0.5444 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -3.6157 -3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 -4.7086 -2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -4.8815 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -1.6422 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 -2.3135 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3606 -4.4378 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -4.2052 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -4.0610 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2057 2.3991 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -2.2668 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 -3.4543 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -3.9823 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -0.9567 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7180 0.3606 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3546 2.1639 4.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7211 0.4188 4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 59 1 0 0 0 0 3 23 1 0 0 0 0 3 38 1 0 0 0 0 4 27 1 0 0 0 0 4 40 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 34 2 0 0 0 0 8 38 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 69 1 0 0 0 0 10 28 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 38 1 0 0 0 0 11 85 1 0 0 0 0 11 86 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 2 0 0 0 0 19 55 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 32 1 0 0 0 0 27 64 1 0 0 0 0 28 31 2 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 36 2 0 0 0 0 32 70 1 0 0 0 0 33 41 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 39 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 42 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 43 2 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 M END > 71532231 > 1 > 1 10 8 9 3 2 4 7 5 6 > 51 1 -0.56 10 -0.47 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.12 29 0.14 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 0.62 35 0.3 36 -0.15 37 -0.12 38 0.78 39 -0.15 4 -0.56 40 0.28 41 -0.29 42 0.14 43 -0.3 5 -0.57 55 0.15 59 0.4 6 -0.57 68 0.15 69 0.4 7 -0.57 70 0.15 76 0.15 77 0.15 8 -0.57 81 0.15 85 0.37 86 0.37 87 0.15 88 0.15 9 -0.87 > 8.8 > 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 28 30 31 rings > 43 > 6 > 0 > 3 > 0 > 0 > 1 > 78 > 04437EC700000001 > 133.6251 > 65.976 > 10305334 12 18272938254196471823 10581848 127 17768818559246086793 10675989 125 16970812175697177525 11513181 2 17840306945457228014 12107183 9 18271814531722393233 13761468 95 18263070034205447398 14117953 113 18125146153076433239 14394314 77 18408604747079145049 14840074 17 18409729543658732603 15001296 14 18264197170445321834 15274700 259 17606378992840539701 15297060 5 17703797994102056187 15320467 1 18336818792832197196 15776043 110 18339377292156025345 16112460 7 18269000941253662777 19319366 153 17967248711364318954 20764821 26 18192121928402923860 3680242 22 18410858737462684459 4173938 77 18042972158557430997 437795 70 18341058497243143774 44880168 125 17631726076622567926 463206 1 18264767842813738448 6608658 132 18337096934867385542 > 823.02 15.51 6.77 2.24 3.05 2.48 0.68 -0.27 7.44 0.96 -2.84 -2.77 -0.34 -3.65 > 1684.57 > 470.6 > 2 5 10 $$$$