5282037 -OEChem-05072410443D 84 85 0 1 0 0 0 0 0999 V2000 2.3187 0.0791 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 1.1545 0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 -1.7476 -1.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -2.1063 1.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -1.4039 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 3.3001 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7835 1.3438 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 -0.8327 1.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -0.6614 -1.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -0.2410 0.2540 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0018 -0.4886 -0.0549 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6413 -0.4567 -0.7643 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3045 1.0434 0.4063 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5244 -0.0700 0.2109 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2222 0.8023 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -1.4501 -0.3592 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0277 1.0715 1.6537 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1318 1.6297 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 2.9302 -0.8978 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0873 2.0789 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -1.8931 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -2.6556 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 2.3911 2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 -2.1025 -0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8960 -1.8904 -1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 -0.6814 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 3.4849 -2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 2.7551 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 0.6916 -0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4880 -0.6591 0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2026 -1.3792 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 -3.5964 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 1.8893 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 1.5952 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6980 -1.5676 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 0.4931 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5771 -2.8504 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 -0.5286 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 -1.3345 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 0.2576 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 0.7834 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 -0.8775 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 0.7502 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 1.6439 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 -1.1791 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 0.2664 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 0.8741 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 1.8228 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 3.6993 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 2.8548 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 1.6255 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 2.5826 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -3.5755 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -2.5222 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -2.8182 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 2.3881 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 3.2311 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 2.5794 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -1.6829 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 -1.6111 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 -1.7564 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 -2.7580 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8192 -2.1492 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6645 0.3078 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -0.9486 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4090 -1.4031 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 2.7422 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 4.3558 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 3.7978 -2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 -0.4592 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 -3.7918 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 -4.1332 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 -4.0292 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 1.4799 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 1.9998 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 -1.8447 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6229 -1.0610 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6618 1.4613 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7862 -0.0786 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 -0.0208 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 0.9192 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 -3.4535 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4639 -2.6420 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4780 -3.4593 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 60 1 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 28 2 0 0 0 0 7 29 1 0 0 0 0 7 81 1 0 0 0 0 8 31 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 24 59 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 2 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 35 37 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 M END > 5282037 > 1 > 3 1 2 > 30 1 -0.56 10 0.28 11 0.27 12 0.28 14 0.56 16 0.06 17 0.28 19 0.06 2 -0.56 21 0.45 24 0.12 25 0.27 26 0.27 28 0.49 29 0.42 3 -0.68 30 0.28 31 0.66 33 -0.14 34 -0.29 4 -0.57 5 -0.43 6 -0.57 60 0.4 7 -0.68 74 0.15 75 0.15 8 -0.57 81 0.4 9 -0.81 > 7 > 13 1 1 acceptor 1 2 acceptor 1 24 anion 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 2 11 12 14 15 17 rings > 37 > 11 > 0 > 1 > 0 > 0 > 1 > 10 > 005098F500000003 > 102.4403 > 66.024 > 10076449 9 18273224105644525926 10290309 65 17969776390197592627 10670039 82 18334575711422353694 10864689 126 18267859497865515389 11513181 2 17979637062838834844 11578080 2 16700307945313973546 11646440 116 18338243760218326091 12645989 146 18269276940601018063 12788726 201 17967811631168053416 12838862 33 18262499430942271677 13383665 225 18262810695970624108 13402501 40 18412542115571549329 13782708 43 18271803484965761382 13811026 1 18413103987678135391 13947920 75 17822014194644282984 14028597 1 17313088753137115472 14040221 97 18122332743604198720 14068700 675 18410016572128845045 14117953 113 18260825965343756197 14294032 229 17823418189004213116 14394314 77 18269558244169582945 14856354 85 16153712050503739219 15082195 135 18337118981620532332 15131766 46 15982551191656719360 15183329 4 16588021333454574378 15297060 5 18201442420648558963 15328829 1 16877950425802650630 15361156 5 18341050830489033156 15419008 47 18342738516265973496 15629462 23 17201087972443197600 15968369 153 18270960262167984597 16067689 68 14619954782464321398 17980427 23 16154847716707323196 18336668 15 17822295704117895637 18608769 82 18411980261314661174 19958102 18 18337389331950957758 21236236 1 18411422773874019804 21792961 116 18130517332683771894 21796203 349 17753086927412426873 23559900 14 18341890844129471696 24893992 56 17968657242290524035 25019877 29 17632304522849784735 3383291 50 18261110837697704563 354706 132 18123202212440699788 469060 322 17313385595839256733 484989 97 18342461439488221824 563151 74 16843868983882965864 59755656 215 18341614781228148846 7226269 152 18113056038611994599 9896288 288 18200316499046073945 > 709.51 19.35 3.95 1.64 15.77 0.71 0.01 -5.92 -1.46 -3.58 -0.34 1.23 0.75 3.85 > 1432.092 > 412.2 > 2 5 10 $$$$