55283 -OEChem-09272321013D 87 93 0 1 0 0 0 0 0999 V2000 -6.5254 -1.7467 -1.6377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.5805 -3.4460 -2.3610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 0.1500 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3570 1.3719 0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -1.0299 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6186 1.0866 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -0.7866 1.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 -0.6581 0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 2.8191 -0.8402 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 -0.4097 -0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0572 3.9226 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4386 0.0460 -0.8448 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 3.9487 -0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5740 -0.8327 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.7239 -0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5260 0.1565 1.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3298 1.3911 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -1.9795 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 0.4737 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -1.8695 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 0.4860 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4910 1.7814 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7047 -0.3456 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 0.1812 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -0.8485 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -0.5963 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2194 -1.4873 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0790 -0.1631 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 0.0228 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -1.7804 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -0.9700 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 -1.3429 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 0.2124 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.0380 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -1.8412 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 -0.4720 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4919 -1.2808 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 0.2746 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1084 -2.4466 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9681 -1.1225 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 2.8424 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5337 0.5997 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4828 -2.2641 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0824 0.3381 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4805 1.4029 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 4.5732 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3571 -1.0616 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2846 -0.5192 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7733 2.5338 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 -0.7534 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7773 1.3538 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 2.3121 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 -2.8788 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -2.1051 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 1.3254 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.6104 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -1.8500 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 -2.7676 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.4557 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 1.4318 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0191 1.3474 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4100 2.2899 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 0.2760 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 1.0472 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4863 0.7220 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 0.7455 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -2.4624 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -1.9704 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 0.7938 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 0.6360 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 -2.5662 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 -1.8786 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 0.9208 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7317 -3.3375 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0366 -0.9657 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 2.0526 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 1.2732 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2869 1.8285 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9549 0.7462 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 5.5320 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1018 -1.7355 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7334 -1.2234 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6096 -1.0886 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0871 -0.1119 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0332 2.1542 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5012 3.1254 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2670 3.2028 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 43 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 44 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 41 1 0 0 0 0 10 36 1 0 0 0 0 10 44 1 0 0 0 0 10 47 1 0 0 0 0 11 46 2 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 44 1 0 0 0 0 13 41 2 0 0 0 0 13 46 1 0 0 0 0 14 47 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 39 1 0 0 0 0 28 40 2 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 35 2 0 0 0 0 30 67 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 43 2 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 0 0 0 0 42 48 1 0 0 0 0 42 77 1 0 0 0 0 45 49 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 48 82 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0 49 86 1 0 0 0 0 49 87 1 0 0 0 0 M END > 55283 > 1.4 > 1 83 21 57 94 30 40 98 12 52 87 97 102 65 101 68 82 55 67 43 14 95 60 45 3 99 63 27 78 66 61 100 49 18 80 31 69 62 73 29 42 22 56 96 91 47 11 70 35 86 24 34 39 79 76 90 103 75 38 85 26 28 15 104 81 7 53 8 77 48 64 89 59 9 92 17 50 58 46 25 37 23 36 6 33 54 16 32 19 4 93 88 5 44 71 13 51 10 84 72 2 74 41 20 > 60 1 -0.18 10 -0.24 11 -0.71 12 -0.3 13 -0.57 14 -0.51 15 0.7 16 0.28 17 0.28 18 0.37 19 0.37 2 -0.18 20 0.37 21 0.37 22 0.26 23 -0.14 24 0.28 25 0.1 26 0.1 27 0.18 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.12 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.15 41 0.04 42 0.3 43 0.18 44 0.69 46 0.37 47 0.45 5 -0.36 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.84 80 0.15 81 0.06 9 0.31 > 13.2 > 16 1 3 acceptor 1 4 acceptor 1 49 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 3 11 13 46 cation 3 9 13 41 cation 5 10 12 14 44 47 rings 5 3 4 15 16 17 rings 5 9 11 13 41 46 rings 6 23 27 28 39 40 43 rings 6 25 29 30 31 34 35 rings 6 26 32 33 36 37 38 rings 6 7 8 18 19 20 21 rings > 49 > 2 > 1 > 0 > 0 > 0 > 1 > 1 > 0000D7F300000001 > 166.8506 > 83.998 > 11061554 47 18186237325988534772 11410812 94 18411700967690934357 11456790 92 12252193969722781310 12559415 141 12391520797929950284 12559415 43 15213290942352686335 131241 285 17895193333249726781 13553643 46 15936130759402421438 13740195 50 12901547940611283710 14202775 3 10519991449046023752 15061470 23 16225767437402814522 15065858 18 16343703214887653522 15247644 1 14908181966743357710 15461852 350 18343298155068121627 20105231 36 14405179586898166319 20580484 106 12179842814917643131 21026386 10 17700687635972504423 23378982 89 17907017275918322525 306946 40 16081083788044656534 42767 2 18335419050401187914 54039377 194 16343979235603953507 54728670 133 12319473074354798531 636775 8 17418091045177334371 6673363 416 18410854357208368193 > 948.81 61.07 3.41 2.17 137.41 3.62 0.11 -2.55 -40.92 -11.93 -1.48 -1.86 -0.66 -4.99 > 2050.24 > 525.7 > 2 5 10 $$$$