72177 -OEChem-04252408203D 61 63 0 1 0 0 0 0 0999 V2000 -4.6961 3.6235 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 1.4033 0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -2.7043 -0.7887 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7546 -1.1536 0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1316 -0.5584 1.2111 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9947 -1.6218 -0.7673 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2305 -1.6578 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -0.1138 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -0.4158 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 0.6027 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -2.3127 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -2.3671 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 0.6290 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -0.1179 2.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -0.7150 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -3.3792 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 1.6227 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 1.6724 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 2.6500 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 0.2458 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 2.6773 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -0.3332 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 0.6938 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 0.0715 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8438 1.0910 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1848 0.4673 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 -2.0808 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 -2.4376 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 -1.2371 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 0.2393 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 0.7882 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -0.7498 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 0.0801 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 -1.6445 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -3.2015 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -2.0537 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 -3.0650 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -2.9701 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 0.0966 3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -0.9020 3.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 0.7846 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -1.0513 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 -1.5550 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 -4.2907 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -3.6967 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 -2.7567 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 1.6227 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 1.7017 -2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 3.4736 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -0.7125 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -1.1751 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 3.4505 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 1.5347 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 1.1052 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9232 -0.7783 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.3201 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8941 1.4971 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 1.9316 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 0.0775 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4257 -0.3557 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9815 1.2140 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 52 1 0 0 0 0 2 20 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 M END > 72177 > 0.8 > 1 29 15 30 31 24 10 25 19 14 5 23 11 2 26 9 22 27 8 17 13 20 7 21 32 28 16 3 18 4 12 6 > 21 1 -0.53 10 -0.14 11 0.27 13 -0.14 15 0.06 16 0.27 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.45 21 -0.15 22 0.06 3 -0.81 47 0.15 48 0.15 49 0.15 5 0.14 52 0.45 6 0.27 9 0.14 > 8 > 8 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 cation 4 22 23 24 25 hydrophobe 6 10 13 17 18 19 21 rings 6 3 4 5 6 7 11 rings 6 4 5 6 9 10 13 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 9 > 000119F100000001 > 74.8519 > 42.141 > 10076449 9 18339637958237602207 10165383 225 18130512959752742009 10369192 42 18271814458781957913 105312 117 18272091561022376276 10577160 183 18335967689882476802 10948715 1 18194397793640788443 11101153 10 17971760127737196628 11135926 11 16732974311965075410 11273773 118 16371000785896410110 11315181 36 17240765138084810958 11578080 2 18268722618640353695 12091667 2 18186523237644700450 12390115 104 18260833670097709880 12788726 201 18265313149621964355 12895837 130 18335708256203233964 12954195 1 18343010117017463895 14142880 1 18259700091126965173 14713325 29 18410291419680730963 14856354 85 16950861266401564114 15163728 17 18055921987587135889 16945 1 17986119719789603571 17093844 174 18341890810444524752 17492 54 18044063845234380509 17844677 252 18188778361684373772 17980427 26 17099162132051826811 20771845 165 18198071270273304524 21709351 56 18340205293515864076 21756936 100 17821729425184985368 21927370 108 16950856906804121483 23081809 10 17894904153982186888 23419403 2 13321573537453456659 23559900 14 17561079229370298656 283562 15 18188202208590346539 4015057 19 15123215685545553266 4169191 19 17024315339735425428 484985 159 15123222290772322447 497634 4 17630616827971050130 531348 171 18412542107472582486 57527573 199 14582187369129016907 58260988 587 17840032841229926385 6327066 14 18262232197417900637 > 518.35 15.26 3.34 1.81 56.62 0.29 0.06 8.96 -2.51 -6.71 -1.07 -2.15 -0.58 -0.16 > 1078.129 > 293.7 > 2 5 10 $$$$