100048 -OEChem-09042101463D 40 40 0 1 0 0 0 0 0999 V2000 5.3982 -1.1046 -0.3511 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 -0.7397 -1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 2.6304 0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 3.9009 -0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 0.3836 0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -2.9870 0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.5439 -0.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3492 -1.7645 0.4508 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8269 1.7135 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 -1.9877 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -0.6723 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 0.5122 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -0.7357 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 2.8052 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 0.4516 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -0.5083 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 -0.6583 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 -1.6181 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -1.6931 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 0.5280 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 1.4192 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -1.4820 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.9102 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 2.6060 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -2.7825 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 -2.3562 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 0.3763 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 0.0597 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -0.3745 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 -2.8036 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -3.2920 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 1.2515 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 -0.4601 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 -0.7171 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 -2.4242 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 -2.5576 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 3.4689 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 0.8031 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 1.2787 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 0.5069 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 100048 > 1 > 1 96 35 883 904 703 876 511 202 797 993 99 85 737 988 61 298 56 9 43 31 327 928 968 764 323 997 7 1009 238 205 785 348 590 65 59 676 600 14 8 344 21 74 848 435 364 943 577 71 124 11 586 429 13 880 308 15 372 244 853 771 68 194 448 378 1004 613 341 231 273 6 159 706 60 24 808 878 368 204 161 258 829 32 732 107 672 315 457 266 893 294 142 167 51 114 955 3 23 939 513 201 934 126 260 1011 84 5 81 805 575 90 370 86 132 122 17 721 102 4 36 640 47 573 252 523 389 745 149 894 16 69 18 153 506 41 293 164 22 646 115 67 2 100 477 395 926 905 214 979 913 237 37 779 465 918 788 29 53 314 12 27 665 286 734 422 830 128 735 851 754 72 461 758 182 796 466 819 374 25 685 79 566 518 970 157 492 76 322 309 91 1013 509 141 868 111 574 969 168 843 491 136 > 28 1 -0.46 11 0.57 12 -0.14 13 0.23 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.23 27 0.37 3 -0.65 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.57 5 -0.73 6 -0.99 7 0.36 8 0.33 9 0.14 > 9 > 9 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 14 anion 6 12 15 16 17 18 19 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 000186D000000001 > 38.5957 > 45.731 > 10670039 82 18263941973223260292 10906281 52 18055922000430073797 12011746 2 18410288129408585250 12553582 1 18337391522500108803 12788726 201 17975685096232171521 14081887 123 18121769543897907266 14787075 74 18334297578452588202 19591789 44 18410855499315844848 20645477 70 18191289684859762511 23402539 116 18341895160476443958 23557571 272 18056764226130832140 23558518 356 17615399264672656994 23559900 14 18336254747746849321 34934 24 18266178319021979297 474229 33 18410573981474298942 5283173 99 17897152538200210989 532947 4 18267860769344685616 5486654 2 18408889525212377358 6669772 16 17835245919331589588 81228 2 17838348380298841793 > 387.87 10.09 3.39 1.01 10.39 2.67 -0.12 -4.4 -1.16 0.35 0.32 -0.67 -0.15 0.27 > 766.344 > 232.3 > 2 5 10 $$$$