56928025 -OEChem-04262417273D 57 61 0 0 0 0 0 0 0999 V2000 -4.9662 4.5154 -0.0344 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 2.7720 -0.2051 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -3.0727 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 1.8072 0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 3.8241 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 2.3796 -1.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.1848 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 -1.9150 0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 1.4061 0.7877 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -1.0727 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -1.6824 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 -2.0841 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -1.3631 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -0.8406 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8744 -2.2675 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 0.3615 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -1.9513 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -1.6779 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 0.6846 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4695 -0.4087 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 -1.5855 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 -3.3026 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -2.7094 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 -0.1674 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1042 -1.9386 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6917 -3.6558 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 -2.4670 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 3.2515 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -1.1984 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 -2.9738 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 4.1346 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 2.7450 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2548 4.5112 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 3.1216 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 4.0046 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -1.2261 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -0.0843 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.2358 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 -2.7692 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -3.1050 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 -1.9301 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 -0.2783 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -1.7886 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 1.1236 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 -0.7643 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 -3.8636 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -3.7081 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 0.8138 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7909 -1.4054 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0562 -4.4640 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9408 -3.2687 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 -1.0119 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6228 -3.2488 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 4.5351 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 2.0510 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 5.1989 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 2.7157 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 29 1 0 0 0 0 24 48 1 0 0 0 0 25 30 2 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 M END > 56928025 > 1 > 1 3 5 13 15 16 7 20 18 8 17 10 19 6 9 11 14 12 4 2 > 49 1 -0.11 10 0.37 11 0.37 12 0.37 13 0.37 14 0.11 15 0.1 16 0.21 17 0.47 18 0.09 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.11 4 -0.57 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.65 7 -0.84 8 -0.84 9 -0.75 > 6.2 > 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 14 16 17 18 19 20 rings 6 15 21 22 25 26 30 rings 6 18 20 23 24 27 29 rings 6 28 31 32 33 34 35 rings 6 7 8 10 11 12 13 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0364A71900000001 > 114.961 > 66.017 > 10050765 1 18267022766081530074 10119406 146 17621323434114820902 10864689 126 17617949032490904029 11991303 11 17971484995867564668 12156800 1 18196118588845575189 12166972 35 18129665330155112611 12645989 146 18269551796948645327 12788726 201 18334005077878429195 13383665 225 18261690237575978868 13383668 254 15841251689708973066 13590594 115 18412542149868165983 140371 6 18189623902804420506 14713325 29 18268991990399120119 14866123 147 18337954468258756945 14955137 171 18265895954987434735 150020 26 17540254676545471609 15082195 135 17548961704857964207 15400415 2 17546164100046772256 15419008 47 17968650627486812087 15483637 11 18410572851871435385 15629462 23 18334300851086235043 15876981 60 18334583421474284695 15890870 6 18120933898757284125 15927050 60 17976824177277873754 15968369 153 18057862749647150036 16993438 75 18263934237538935993 17909252 39 18338517568130241560 18365409 1 18265054622629246909 19311894 1 18194399992089291048 20642791 13 18407759214547915594 20775438 99 17624121707621982734 21133410 90 17275095138078616745 21772528 278 17980764840353832629 23559900 14 18266174122866143203 23576562 1 18336563621153424356 244849 19 17702357642485848344 24771750 20 17033888932547113357 3383291 50 17041199035837133602 4015057 19 18048590719211179003 4144715 1 18044377360635951203 4461854 278 17979939120307013913 469060 322 17023181565886932332 59520647 119 18337670794723696589 > 691.66 14.41 7.24 1.09 5.12 6.55 -0.03 -12.98 -0.87 -11.77 0.63 -0.52 0.04 1.16 > 1496.839 > 384.9 > 2 5 10 $$$$