4215737 -OEChem-04262402363D 58 61 0 1 0 0 0 0 0999 V2000 -4.5119 1.7111 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 1.3212 2.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 1.4411 -0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 1.9114 -0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -1.4673 -0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 2.2792 0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3569 3.2778 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5241 2.6139 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8678 2.0183 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 2.8991 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 0.2368 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 -1.0988 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 1.1804 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 -3.4837 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -2.9426 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -1.6121 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -1.9271 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 0.7135 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 -3.7643 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -0.1720 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -3.2538 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 -3.4323 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -2.7789 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 0.2440 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 1.5665 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 -0.6749 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 1.9684 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8501 -0.2731 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 1.0485 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 0.4495 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 1.4563 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 3.4572 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 4.2400 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9237 1.8148 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3407 3.2988 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3713 1.1118 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8388 2.7397 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 3.6455 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 3.3860 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 1.7441 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 -4.5431 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 -0.9756 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 1.7424 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -4.8067 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -3.9176 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 -2.4035 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9631 -3.9235 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -3.9475 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 -2.8244 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 -3.2628 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -1.7239 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 2.3098 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -1.7096 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 2.9978 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 -1.0377 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4114 -0.3573 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4302 0.9350 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 0.0740 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 13 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 17 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 4215737 > 1 > 2 12 10 6 19 24 25 22 17 23 8 16 21 1 11 7 20 4 15 13 18 14 9 5 3 > 33 1 -0.56 10 0.3 11 0.09 13 0.54 14 0.14 15 -0.14 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.57 20 0.31 21 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.73 40 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 6 0.28 9 0.28 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 3 14 22 23 hydrophobe 5 1 6 7 8 9 rings 6 12 15 16 17 19 21 rings 6 24 25 26 27 28 29 rings 6 5 11 12 17 18 20 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 004053B900000002 > 96.7069 > 50.779 > 10050765 1 18410576150401375254 10411042 1 17906735053136695723 10675989 125 17618223902129913417 11135609 187 18268990882873025641 12013929 94 18411983552136011193 12107183 9 18191297183957324338 12293681 160 17917989438887357841 12539745 222 16515972583661879011 12788726 201 18336822117163875970 13150687 139 18338238141699528254 13540713 4 18269294399004876654 13911987 19 18340204090261013113 13947934 56 18410011070829210796 14190465 44 18341316860900861544 14713325 29 18334858355311047211 14765038 42 17987530234594664745 14767858 380 18201709614358558165 14931854 50 18197188461900716351 15131766 46 15142969546083936676 15276724 80 18126289885524172508 15297060 5 18343866601952018825 15439362 3 18123754145011105108 16993438 75 18408326614314712019 17138139 8 17844217715565743109 17980427 23 17531258282610757565 19427546 20 18336548316945082254 20554085 129 17916849237430197682 20609170 92 18272663337830196318 20642791 105 18338519745678264288 21236236 1 18412263973262645967 21267235 1 18267595783464459078 21360443 126 18408600345137878917 23576562 1 18189630487454373756 25147074 1 18041827468437284426 25223398 141 18337674229673666184 283562 15 18341335581914523466 350125 39 18269561696931813794 4058900 60 18122908634082378073 4258327 124 18115041778567195020 4409770 3 18340205288872983963 5080951 261 16343129347122273158 5171179 24 17772457143948754617 5283173 99 18340201989683550570 59755656 520 18335697213472713108 6036956 94 17684660114058560044 6327066 14 18336544928126539909 6898599 12 18337961220005726196 > 589.82 17.08 5.04 1.03 24.24 3.07 -0.18 -14.04 3.13 -10.05 0.23 -1.19 -0.07 0.36 > 1280.447 > 324.8 > 2 5 10 $$$$