12332647 -OEChem-04252410483D 44 46 0 0 0 0 0 0 0999 V2000 -1.6153 2.0519 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 0.5351 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -1.9627 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 -1.4679 0.8588 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 -0.6938 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -1.2266 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 1.4154 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 0.9846 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 0.0940 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 -1.0834 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -2.5223 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 2.3508 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 -3.3227 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 1.3141 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 0.4384 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 -1.9187 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 3.1962 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 2.4757 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 2.1593 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 -0.4028 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 -1.5803 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -3.9348 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 3.1004 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -1.8836 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -0.4166 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 -2.7188 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 -1.7142 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 -3.1762 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -4.1258 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -2.6750 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 0.5856 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 1.3541 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -2.8437 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 3.9351 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 3.2623 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.7333 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 1.5405 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 2.0847 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 -0.1391 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -3.1587 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 -4.6163 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -4.5028 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -2.2363 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 3.7584 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 43 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 M END > 12332647 > 0.8 > 2 1 7 10 6 9 12 11 5 4 8 3 > 30 1 -0.57 10 0.18 11 0.27 12 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.24 20 -0.15 21 -0.15 23 -0.15 26 0.36 3 -0.9 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.63 43 0.15 44 0.15 5 0.45 6 0.33 7 0.12 8 0.54 9 0.09 > 5 > 7 1 1 acceptor 1 22 hydrophobe 1 3 cation 1 3 donor 6 2 4 5 8 9 10 rings 6 7 12 14 17 19 23 rings 6 9 10 15 16 20 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00BC2E6700000002 > 77.1358 > 35.549 > 107951 10 17170681266292562560 1100329 8 18051698746071146401 11045515 52 18045224834596652534 11578080 2 16300602319717207878 11963148 33 17466219047714813099 12236239 1 14475306502315105156 12730499 353 18194973065707916395 13140716 1 18187071846475545355 13149001 5 17973137574887321637 13533116 47 18341890840578120691 13540713 4 18114178670903462091 14508225 48 18195525883738709710 14790565 3 16968857767550955540 15475509 8 17838619951233591573 15502722 9 18335701701565830959 17980427 26 17700114775940718533 20028762 73 17257382263153053987 20600515 1 17831547939387891456 20642791 239 17825953624062190764 20691752 17 16732973228884080473 21120745 212 17984433932245913192 22182313 1 17968099789272541211 23419403 2 17981853425362806368 23557571 272 17981604862683886726 23559900 14 18336255765411440307 2748010 2 18113889499202808707 3298306 158 18266184018543879430 350125 39 18261387789984005821 4280585 95 18189889817204983586 5104073 3 18187079586286103531 5265222 85 17902803195545469716 57527585 103 17175508941992477090 59755656 215 18115019822524903324 6442390 28 17691684906099657033 6669772 16 18127696152786205236 70251023 43 18408324354903529451 7364860 26 18410849992703469834 7471813 234 18201434740419001022 81228 2 17835242242606949426 9709674 26 18333730243174287203 9925002 15 17908727041703607368 > 452.52 8.38 4.75 1.31 5.2 1.54 0.24 7.06 -2.31 -8.55 0.13 -0.28 -0.74 0.81 > 971.805 > 250 > 2 5 10 $$$$