44143070 -OEChem-04192415173D 54 56 0 1 0 0 0 0 0999 V2000 -2.5703 2.2793 0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 2.6012 -2.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 2.0031 0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 -2.5760 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -2.6740 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 -0.2392 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -0.5728 -0.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 -3.0328 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -1.2837 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -1.3711 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -0.0823 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -0.2006 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 1.0729 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -3.3687 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 2.7008 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1197 -3.9995 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 -3.6644 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.0170 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 3.5545 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 3.4940 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3171 2.8087 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 0.8264 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 0.4613 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 1.2398 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 -0.6606 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 0.8965 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5631 -1.0041 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5287 -0.2256 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -2.1600 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 -0.0481 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -4.4392 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 1.8441 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -4.9271 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1810 -4.2659 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 -3.5451 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -4.5791 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 -2.9700 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 -3.9234 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 1.9654 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 3.8815 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 4.4550 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 4.1211 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 4.1247 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -1.1770 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6487 2.5436 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1163 3.4366 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 1.8904 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 3.1463 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 2.1148 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -1.2742 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 1.5104 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -1.8760 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5926 -0.0088 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1703 -1.3862 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 2 48 1 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 28 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 13 18 2 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 M END > 44143070 > 1 > 2 24 12 17 22 23 16 14 13 19 7 25 15 11 6 20 8 21 1 10 9 18 5 4 3 > 35 1 -0.36 10 0.23 11 -0.15 12 0.12 13 0.08 14 0.04 15 0.28 18 -0.15 2 -0.68 20 0.28 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.1 3 -0.57 30 0.15 31 0.15 39 0.15 4 0.05 44 0.37 48 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.55 7 -0.9 8 0.26 9 -0.15 > 8 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 14 cation 3 8 16 17 hydrophobe 5 4 5 9 10 14 rings 6 23 24 25 26 27 28 rings 6 9 10 11 12 13 18 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02A191DE00000002 > 85.4106 > 66.078 > 10050765 1 18339924939288832088 10165383 225 18340491041605811033 10411042 1 18122907800969706635 105312 117 18262513672315152372 10835480 77 18201994435700407184 1100329 8 18049720711530752034 11101153 10 18117845632118283684 11796584 16 18341614764459651738 11809386 21 18334006207887344626 12107183 9 18120085088427815674 12293681 160 17630318632808768705 12643181 29 18340206268663552174 12760667 363 18270119161505999603 12788726 201 18262787592238966579 14347332 77 18339359789952965318 14508225 48 18194108836577788965 14713325 29 18408602569841507611 14790565 3 17836934399375928769 14856354 85 16299255435200797008 14866123 147 18411703197063869187 15042514 8 18337396066644242147 15131766 46 15288495428351439127 15230672 131 18191307070977716642 15439362 3 17981326681492748596 15927050 60 18269273470024537567 16087824 20 18411135828533046757 17844677 252 18339085999189581904 19301676 85 17480035094344277782 19301679 30 18193851550625703163 21033648 29 18266727001031811840 21236236 1 18342457045536087929 21307412 95 17843143411106711838 21703447 108 18123456431322204960 23559900 14 18198614639375780096 244849 19 17345450730586034496 25019877 29 18201445740505324365 255183 313 18269855180816484473 283562 15 18337665421112856875 3103668 31 18334845161556142735 4073 2 18342176666261321592 4214541 1 18413390947596920072 4409770 3 18410570700335166403 5104073 3 18202282529163055954 513202 73 18263094351988653787 5385378 56 18050577248141519145 5969126 39 18200867500183881927 59755656 520 18338514131961076404 6669772 16 18055638317602523863 6677587 24 15656561064997528431 6698420 124 17986683566694968729 7164475 11 18265335195219239164 > 538.69 14.88 5.28 1.13 29.59 1.5 0.39 -1.16 -0.99 -12.96 0.58 -1.09 -0.5 0.52 > 1150.295 > 301.9 > 2 5 10 $$$$