60186757 -OEChem-04252406493D 74 79 0 1 0 0 0 0 0999 V2000 -5.6077 -2.3774 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -0.6386 2.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 5.8910 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6272 1.5228 -0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 -2.2631 -0.0897 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.6665 1.2955 -0.3309 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -1.4017 1.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 -1.0443 0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1867 0.5213 -1.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -0.7230 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -2.0423 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -4.5838 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 0.3940 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -1.2233 -0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1616 -3.6236 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -0.3945 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -0.9306 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -5.7887 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -4.6642 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 0.1239 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -1.3611 2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 -1.8573 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 1.8054 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -1.3480 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 2.3392 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 2.6900 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 1.4518 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 3.7034 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -1.0080 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 4.0564 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 4.5544 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 -0.2213 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 6.3394 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 1.0688 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 -0.5105 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 2.0121 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -1.7641 -1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -2.8944 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 -2.0060 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -4.7248 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2362 -1.3193 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 -3.9565 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 -3.6694 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 0.6133 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 -0.3864 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -1.3155 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 0.0397 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 -5.9232 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -6.7125 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -4.8307 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 -4.0428 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -1.0424 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.3781 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -2.8869 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -1.8806 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2765 -0.4307 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 -1.5804 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 2.3291 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5945 1.9701 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4887 0.4852 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0227 2.0372 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9603 4.0372 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 4.7291 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2338 -2.4510 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 -1.8597 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 7.4245 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0609 6.1573 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 5.9165 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 1.8531 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 3.0475 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 1.8998 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 -1.9721 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5983 -1.7214 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 -2.6055 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 64 1 0 0 0 0 2 29 2 0 0 0 0 3 31 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 6 27 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 8 65 1 0 0 0 0 9 35 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 40 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 31 2 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > 60186757 > 1 > 1 46 45 78 33 30 13 71 80 54 28 77 50 79 3 48 60 72 69 59 7 22 61 12 70 63 76 47 5 58 17 32 56 57 29 20 39 26 86 68 14 64 15 21 25 73 49 41 62 83 42 75 81 8 51 40 66 19 52 24 37 36 18 27 74 9 65 16 67 11 38 10 82 85 44 43 31 4 55 34 23 84 53 6 35 2 > 44 1 -0.68 10 0.18 11 0.27 12 -0.19 13 -0.18 14 0.45 15 0.37 18 -0.2 19 -0.2 2 -0.57 20 -0.33 21 0.3 22 0.3 24 0.28 25 -0.15 26 -0.15 27 0.26 28 -0.15 29 0.69 3 -0.36 30 -0.15 31 0.08 32 0.06 33 0.28 34 -0.04 35 0.11 36 0.18 37 0.18 4 -0.02 40 0.1 48 0.1 49 0.1 5 -0.81 50 0.1 51 0.1 58 0.15 6 0.05 62 0.15 63 0.15 64 0.4 65 0.37 7 -0.66 8 -0.49 9 -0.41 > 9.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 8 donor 1 9 acceptor 5 4 9 32 34 35 rings 5 6 13 20 23 25 rings 6 23 25 26 28 30 31 rings 6 5 10 11 13 14 20 rings 6 7 10 16 17 21 22 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396608500000001 > 108.8326 > 66.147 > 10290309 65 18124036719926535961 10670039 82 18261396624989916988 10906281 52 18120931712550131049 10940486 97 18056482983399334223 11049842 53 17691951683941472194 11093857 51 17618472425458048736 11315621 246 18270964660568131574 11477941 20 18268429225651226988 11513181 2 18196087733853280862 11763715 3 18192164904331094838 12788726 201 18261108573547884258 13690498 29 18340210781993834606 13757389 114 18413390938891096911 13911987 19 18191287318264289437 14114211 68 17621879786528931497 14415361 349 17771896392934764823 14790565 3 17976816485266116937 15001296 14 18333447647470114352 15064981 113 18124018041082540150 15198563 99 18340204218803674950 15297060 5 17982735168989772288 15684970 41 17903660800780959435 15705408 1 17687171402630968373 15876981 60 18262521523631284406 16087824 20 18336266761661874353 19304144 158 18272646892753522044 19319366 153 17677321698587016771 20101258 96 18191874646041002723 20511986 3 17604138247000762804 21033650 10 18188789262189805010 21796203 349 17901418837328151299 23576562 1 18121770897704675551 255183 451 17765711717348777551 4394409 98 17620206334538101574 497634 4 17917445245198432410 550186 7 18342456984958257439 6058803 2 17752188518431300714 6201320 215 18410005556007307488 6608658 132 18335131020855867374 6700243 42 18200323224917179038 > 713.06 13.78 8.13 1.62 29.46 4.83 0.31 -0.34 -4.5 -14.65 -4.76 1.14 -1.31 0.69 > 1540.66 > 393.4 > 2 5 10 $$$$