56972265 -OEChem-04232412263D 57 59 0 1 0 0 0 0 0999 V2000 -0.7922 0.4231 -0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 -1.3346 -1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -2.3640 1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 0.1889 0.2978 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 3.1452 -0.7121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -0.9856 -0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 1.1657 -0.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 1.7071 1.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5219 1.1565 0.6756 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8798 0.5812 1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 0.9721 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 2.2667 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 2.4733 2.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -0.9068 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -0.9268 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 -1.6097 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 0.1028 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 1.6046 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -1.6271 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -2.9976 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -3.0096 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -3.6929 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 4.2127 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -1.3754 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -0.4946 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -0.4091 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 0.2491 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 0.4279 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 1.0567 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 2.4042 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 0.5322 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 0.8902 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 -0.2959 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 1.7847 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 1.8361 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 2.8358 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 1.8426 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 2.8139 2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 3.3663 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 0.7302 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 -0.4338 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1498 -0.6346 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 2.2960 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 2.1761 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7186 0.8731 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 2.6066 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -3.5462 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 -3.6052 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -4.7719 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 4.8335 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 4.8617 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 3.8146 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -0.0613 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 -0.9680 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 0.2054 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9624 0.5312 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 1.6520 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 24 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 53 1 0 0 0 0 7 28 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 56972265 > 0.8 > 1 11 9 6 10 13 5 12 3 4 7 8 2 > 34 1 -0.36 10 0.3 11 0.3 12 0.27 14 0.54 15 0.08 16 0.09 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.27 24 0.54 25 0.09 26 -0.15 27 -0.15 28 0.16 29 0.16 3 -0.57 4 -0.66 46 0.36 47 0.15 48 0.15 49 0.15 5 -0.9 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.62 9 0.28 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 3 11 17 18 hydrophobe 6 15 16 19 20 21 22 rings 6 7 25 26 27 28 29 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 036553E900000001 > 102.2111 > 50.746 > 10498660 4 18413111662847996782 10670039 82 18269851835021324652 10675989 125 17468468219514024813 10871710 139 18340775840438399793 10906281 52 18271821124053820959 1100329 8 18340210811657282985 11135609 187 18339359661420717561 11513181 2 17416696739040032455 12236239 1 18186517726843327234 12422481 6 17168708501270826525 12788726 201 18060140894747771753 13140716 1 18198346358343670803 13583140 156 17749403601569815545 13911987 19 18412540982032291479 14020679 6 17894917377279462003 14117953 113 18337107848426367876 14394314 77 18409167731724802484 14787075 74 17988638554382511777 14790565 3 18338801117523414933 14840074 17 18335996293346556328 15297060 5 18059864956374691850 15575132 122 18334861562955291772 17492 54 18410293601312815619 19319366 153 17822282488229667522 20511986 3 18187914115189701944 20642791 178 18336839679390409757 20715895 44 17827344497734433317 20775438 99 16332402708781259727 21304303 64 18333449812154282629 23402539 116 18271799138290436174 23559900 14 17916297406646601840 3178227 256 18337123332374222595 34797466 226 16128369402240622683 34934 24 18408319995221462754 350125 39 18336830909410134767 484989 97 18195238057091353183 5486654 2 18343303665041774179 6034566 193 18188792620026036037 7226269 152 18201721764519909809 > 559.27 11.91 4.06 1.41 9.45 0.33 0.44 2.58 -1.5 -0.85 -0.32 -0.37 1.03 -1.33 > 1185.192 > 308.4 > 2 5 10 $$$$