56932093 -OEChem-03292402303D 39 41 0 0 0 0 0 0 0999 V2000 -1.8036 1.3503 0.4718 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 1.4346 -1.1716 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 2.5378 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -2.5445 -0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 0.7498 1.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 2.7936 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 0.6720 -0.8418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -2.0075 -1.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 0.3047 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -0.9834 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 0.9861 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 -0.3425 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 1.3770 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 -1.3801 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 1.9559 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 -0.7012 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 0.7442 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -3.1541 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 1.5931 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 0.2670 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -0.1836 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5007 -0.3297 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -2.7864 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 0.4920 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -2.8450 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 -0.0085 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.7336 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 2.9961 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -1.7280 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 -3.9550 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -3.5611 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 2.3450 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 -0.0140 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -0.7303 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2780 -1.0027 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 -2.4842 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4888 0.5839 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 -2.5780 2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -3.1535 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 56932093 > 0.8 > 2 86 34 32 21 73 96 78 53 7 93 84 54 77 81 40 35 98 26 43 64 92 94 72 70 74 38 1 27 85 89 95 83 88 36 5 65 18 46 60 61 66 33 56 12 99 30 82 3 97 29 19 9 101 100 39 52 103 42 11 71 87 57 51 79 62 80 50 59 37 10 104 69 23 75 76 49 13 41 91 20 68 47 67 44 15 17 25 90 8 16 31 14 58 63 48 45 102 24 4 6 55 22 28 > 37 1 1.5 10 0.11 11 0.09 12 0.09 13 0.47 14 0.47 15 -0.15 16 -0.15 17 -0.02 18 0.51 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.29 24 -0.11 25 -0.3 26 0.42 27 0.4 28 0.15 29 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.65 6 -0.65 7 -0.75 8 -0.87 9 0.21 > 6 > 11 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 5 2 17 21 22 24 rings 6 11 12 15 16 19 20 rings 6 9 10 11 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 0364B6FD00000002 > 66.3683 > 55.866 > 10 15 18336536223214443736 10090160 65 18413102853664221197 10366900 7 18060143158475475232 10675989 125 17396124752600841069 10688039 33 17610629987617959443 108634 29 18410586084206712670 10906281 52 18268168550721569609 1100329 8 18270397333763233132 11370993 70 18408602552608598603 11578080 2 16914239965416337298 11680986 33 18340503217600367326 12011746 2 18411143519669604062 12156800 1 17838862127080917427 12236239 1 17418371376917096205 13140716 1 18196089078310055480 13402501 40 18409732893680397987 14251764 3 17676760999011432351 14787075 74 17988921175983783809 14790565 3 17543640081205882908 17349148 13 18411700984591371369 19591789 44 18196656198982293326 200 152 18131064914284482085 20028762 73 18131345319587736911 20197701 30 18334850611115578419 20511986 3 17774152393642930025 21033648 29 18263624260521718165 21197605 99 18268997664599947015 21304304 249 18334852775932200034 22182313 1 18197805325634987934 22393880 68 18045500816378867583 23402539 116 18409724084612985021 23419403 2 15695454432792840635 23558518 356 18194980543072197737 23559900 14 18411701023399090576 335352 9 18341892992409100758 3380486 145 18121237621178466793 3383291 50 18267579118612367706 4340502 62 18409731763966907439 474229 33 18342174475195056367 5104073 3 18268997488278967385 550186 7 15937789853861250927 59755656 215 18411983533842318644 9896288 288 17327710940212979346 > 488.75 10.7 3.25 1.2 2.32 2.01 0.29 -4.1 0.09 0.03 0.44 0.72 0.47 1.22 > 1036.643 > 272.6 > 2 5 10 $$$$