51665728 -OEChem-05042407233D 39 41 0 0 0 0 0 0 0999 V2000 2.0589 0.2977 1.6221 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 -3.0083 -1.7041 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0726 -2.4264 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 0.2858 -0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -1.8302 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -1.5469 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -0.0267 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -0.4630 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 -2.3484 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 0.7866 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -2.8506 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.7747 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 1.5722 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -1.8058 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 -0.5281 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -1.0457 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 0.2320 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 3.0228 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 2.6590 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9994 2.0214 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 4.0815 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 3.9042 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -2.7578 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -3.4212 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 0.1726 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5781 1.0973 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -3.8791 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -2.6595 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -2.5960 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -0.3184 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 -1.2558 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 1.0222 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 3.1685 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 2.5316 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 1.7426 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9302 2.5911 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 2.6792 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 5.0558 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 4.7393 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 9 24 1 0 0 0 0 10 20 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M CHG 1 2 -1 M END > 51665728 > 0.8 > 1 19 12 20 17 11 15 10 21 16 18 7 13 2 5 8 3 14 4 9 6 > 31 1 -0.08 10 0.14 11 0.03 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 21 -0.15 22 -0.15 23 0.91 24 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 5 -0.09 6 0.03 7 -0.14 8 0.33 9 -0.18 > 5 > 8 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 2 3 23 anion 5 1 4 8 12 13 rings 6 12 13 18 19 21 22 rings 6 6 7 14 15 16 17 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 03145B4000000001 > 58.5744 > 40.721 > 11582403 64 15408054171188117360 11640471 11 17974278030459480985 12166972 35 18200306612109693867 12173636 292 17690559010461329989 12293681 160 18044687255316268398 12422481 6 18192400105446183904 12788726 201 17830463782527258610 13134695 92 18264205820446736926 13590594 115 18194409879188487097 13681431 1 18270137741971962838 13965767 371 18042107916453048229 14347329 18 16011553800152094165 14955137 171 17909583612532558779 15081414 286 18339651040021806752 15163728 17 18046637972825508036 15210252 30 17823711754365764860 15238133 3 17242166838878703651 15420108 30 18126541618042282218 1601671 61 18409443709385077584 16988056 13 18337101255419946941 17138139 8 16534496811077897357 17980427 23 18125406887118313242 1813 80 18197789799359932734 18335252 114 18050558553219972637 20715895 44 18190437434541857181 21285901 2 17698163941644312734 21524375 3 17831574653999920290 21860390 5 18412536596232573806 23419403 2 17556549103529185282 23558518 356 18265324187382356299 23559900 14 18202558484131039594 26353 1 17983603830599379110 283562 15 17831027823439354978 340366 18 18201152157794805447 350125 39 18048053040185665338 4017518 198 17843687901728206588 4409770 3 17329141369552795426 474 4 18262790895484891971 6443956 14 18411136896877532168 7364860 26 18342459265797102058 81228 2 17761516702599689994 84936 182 18271242854020633433 9981440 41 17979630461510881483 > 460.46 7.89 5.11 1.37 10.82 1.65 -0.02 3.14 0.8 -6.28 1.46 -0.43 0.05 0.86 > 985.742 > 255.9 > 2 5 10 $$$$