67825837 -OEChem-03282422033D 41 41 0 0 0 0 0 0 0999 V2000 -0.6911 3.9688 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -0.4760 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.5180 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -1.5802 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -0.7145 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -0.4672 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.5297 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.5640 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 0.8810 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 -0.6430 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -0.9090 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 2.0280 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 -0.8077 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 3.3698 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -1.0383 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -1.4513 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.2899 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -1.5126 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -2.5676 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -1.7041 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 0.0062 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 0.5128 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 -0.5790 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.3829 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 -0.6278 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -1.4562 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -2.5423 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 0.9287 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 0.3369 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 -1.3936 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 -1.9065 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -0.1842 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 2.0211 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 0.1829 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -1.5457 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 4.0090 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 3.3057 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6797 -0.2942 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5360 -2.0331 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2665 -0.9626 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 4.8465 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 M END > 67825837 > 0.8 > 1 11 26 36 30 31 48 50 40 35 41 53 39 23 51 33 6 49 18 52 27 32 9 21 42 14 17 16 45 20 8 4 12 43 38 34 22 28 29 2 47 3 7 44 5 25 15 19 13 24 10 46 37 > 8 1 -0.68 12 -0.29 14 0.42 2 0.14 28 0.15 33 0.15 41 0.4 9 -0.29 > 7.2 > 5 1 1 acceptor 1 1 donor 1 15 hydrophobe 4 5 10 11 13 hydrophobe 6 2 3 4 6 7 8 rings > 15 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 040AF0AD00000001 > 18.0106 > 25.372 > 13052359 8 17759794854141648301 13134695 92 18410288142446240933 13538477 17 17974005046865066964 14252887 29 18272656727158439886 14344429 50 18410014381009527015 15490181 8 17403163198306029288 15906896 17 17693076488430706652 17041 49 18412829092633429299 18785283 64 17900542585777718881 19078846 21 18410015395127918569 20097449 115 18412259532255944873 20233049 118 18334296452812369919 20339313 130 18342181093681682495 20369508 70 18335414712252207755 20671657 1 18196376046676174581 20671657 53 18413111662715985211 21041028 32 18411979152638547013 21524375 3 17405137916778860573 22112679 90 18270138819612900904 2255824 54 18268147737431177751 23402539 116 18272647909490153263 23557571 272 18270402685745878950 31174 14 18263354953671692471 3250762 1 17543927049255445058 3286 77 18260261975965699687 4175511 71 18413672426335770023 58734987 43 18410293639767100074 6438718 38 17700684065809116557 68521 5 18339366245098777228 7164475 11 18193003625539116502 7364860 26 18196935684903965925 7495541 125 18261961863897390515 81228 2 18124323709272178000 > 302.82 7.21 3.25 1.07 10.96 5.74 0.04 -5.53 -0.11 -0.82 -0.77 -0.61 -0.35 -0.34 > 583.842 > 183.6 > 2 5 10 $$$$