4236791 -OEChem-05251311143D 58 61 0 0 0 0 0 0 0999 V2000 1.3875 -0.6087 -0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 1.6309 -0.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -2.5809 0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -4.7044 2.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 0.3589 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -0.0194 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -1.8944 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -1.4063 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -0.5624 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 0.9181 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 -2.2869 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 2.7834 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 4.0653 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 -1.7842 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 4.1312 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 0.6229 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -1.7720 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 0.3810 -1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 4.0854 1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -2.0657 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 0.0844 -2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 0.3895 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 0.5839 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 -1.1162 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -3.6207 1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 4.1098 2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 0.1144 -1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 0.3087 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3059 0.0740 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4938 -0.2194 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 1.9887 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 0.7602 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 1.7333 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 2.7764 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 2.8854 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 4.9314 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 4.1424 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 5.0642 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 3.3122 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -2.7779 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 -1.7838 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -1.1161 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 1.3317 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 3.1700 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 4.9333 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -3.0114 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 0.8083 -2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 0.4323 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 0.7671 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 -1.3230 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 4.0793 3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 3.2478 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 5.0212 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -0.0609 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4551 0.2821 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2737 -0.7331 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9080 0.7112 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2278 -0.8738 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 25 3 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 26 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 4236791 > 0.8 > 13 4 19 10 3 23 21 16 20 2 27 22 18 17 11 1 7 26 5 14 8 6 12 25 24 15 9 > 35 1 0.33 10 0.28 11 0.11 12 0.37 14 0.23 16 -0.14 17 0.14 18 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.49 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 0.14 33 0.4 4 -0.56 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.07 50 0.15 54 0.15 55 0.15 6 -0.14 7 0.14 8 -0.14 9 -0.15 > 7 > 9 1 2 cation 1 2 donor 1 26 hydrophobe 1 4 acceptor 3 1 3 7 cation 5 1 3 7 9 14 rings 6 1 5 6 7 8 11 rings 6 16 22 23 27 28 29 rings 6 9 14 18 20 21 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0040A5F70000000D > 93.9357 > 45.88 > 10006869 2 17257677520521289937 10305334 12 17756674762823542920 10930396 42 18190995999517708434 11578080 2 17825401927134407108 12293681 160 18335433322313645074 12597179 24 18122332747038543120 12788726 201 17764032363249053056 13149001 5 18266192779770696014 13540713 4 18191033511092209995 1361 2 18059856177534885254 13911987 19 18041580051834000990 14739800 52 14129052638781648053 15439362 3 18339928241549301709 15775530 1 17975705209315949282 1813 80 17988922223992838125 19319366 153 17684947799410053713 20775438 99 18054771034862022735 2132832 1 17609769804162317378 22182313 1 18117847830956299177 23559900 14 18336274547245552916 283562 15 18120671127940478432 4017518 198 17556856142859084268 4371632 12 17342941761142550248 59444896 2 11366678730713311210 6004065 56 18271801358856684044 6669772 16 18267013041220166933 9981440 41 17553748956324279080 > 597.46 10.37 5.33 2.4 10.99 3.62 0.11 -0.45 8.62 -6.59 -4.61 -0.35 -0.46 2.64 > 1296.562 > 323.9 > 2 5 10 $$$$