44211453 -OEChem-04262409553D 55 58 0 0 0 0 0 0 0999 V2000 2.6982 0.2049 -0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 -1.7945 -1.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -1.8028 0.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -1.3380 2.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 -1.8264 0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -2.4526 2.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -2.7807 0.7908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 0.9536 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 1.0908 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 1.9202 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 0.9402 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 2.0265 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 1.0109 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -1.1973 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 1.5996 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 0.4885 -2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 1.1432 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9056 2.8823 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 1.6656 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 0.5547 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 1.2112 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 0.1916 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 2.3312 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6076 0.2918 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 2.4315 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5368 -0.9809 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 -3.1433 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -3.1513 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3326 1.4119 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 -3.8822 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 0.4976 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 1.9644 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 1.5576 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 0.0992 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5647 1.4601 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 2.9237 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 0.4981 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 1.9665 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 2.4640 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 1.0265 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 2.0280 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 0.0271 -3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8552 2.4564 2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9590 2.9436 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5035 3.8998 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 2.1299 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 0.1427 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 3.1365 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 -0.4932 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2641 3.3034 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -3.6298 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 -3.6447 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3900 1.4898 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -4.9638 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 -3.0149 2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 28 2 0 0 0 0 4 6 1 0 0 0 0 4 26 2 0 0 0 0 5 7 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 55 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 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 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 50 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 44211453 > 1 > 1 80 40 96 74 31 88 85 93 91 11 54 20 47 24 71 39 61 81 26 13 48 21 70 28 92 32 55 86 75 29 45 59 60 46 94 76 77 72 73 82 67 8 57 19 52 27 41 69 37 51 22 42 23 90 10 36 53 15 63 64 87 12 84 62 83 6 25 3 65 58 7 33 2 68 43 78 44 5 38 18 17 50 9 34 4 66 95 56 16 35 79 14 49 89 30 > 36 1 -0.84 11 0.51 13 -0.14 14 0.72 15 -0.15 16 -0.15 19 -0.15 2 -0.62 20 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 0.46 27 0.16 28 0.16 29 -0.15 3 -0.62 30 -0.15 4 -0.71 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.23 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.27 6 0.57 7 -0.42 8 0.37 > 9 > 8 1 18 hydrophobe 1 3 acceptor 3 4 5 26 cation 4 1 2 3 14 cation 5 4 5 6 7 26 rings 6 13 15 16 17 19 20 rings 6 2 3 14 27 28 30 rings 6 21 22 23 24 25 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A29CFD00000001 > 83.0433 > 40.597 > 11007060 377 17557408080078054240 11112241 14 18201431506519663041 12422481 6 18260827129348042210 12596602 18 17275107249421803079 13402501 40 18045230336313329783 13533116 47 18269278958934089669 13583140 156 18201721794838057329 14347424 109 18197782090056978369 14725015 67 17827639149855508219 14790565 3 17975989966196625500 14910302 57 17822578183816110613 17913733 40 18272933851923506490 17980427 23 17677050273812601428 1813 80 16153720795056608717 19315958 150 18409169883455399513 21033648 29 17968937466703894445 21133410 32 16815239724126241630 21756936 100 17987505083102726708 21859007 373 17315061165750884309 22224240 67 18342169012387468044 23559900 14 18190759551823003359 3178227 256 18340196385991238050 3383291 50 17822582698333570203 3411729 13 18341328921078883196 392239 28 18200315566895291368 404807 14 16973093086794913719 4173938 306 18115285865705660693 4403749 210 18196079165873813088 5104073 3 18268156353457613001 5364581 5 18119807169051711560 563151 74 18272369767444662672 6138700 20 17754184081197732039 9953998 17 18113890611473270952 > 582.52 15.94 4.08 1.72 12.08 3.63 0.02 -14.27 -8.08 4.57 -0.53 0 0.36 3.76 > 1257.448 > 316.7 > 2 5 10 $$$$