6918558 -OEChem-04262420013D 67 68 0 1 0 0 0 0 0999 V2000 -0.1104 1.9615 1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 1.4748 -4.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 2.9656 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -1.9345 -1.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -1.0152 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -1.5951 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -0.6359 0.5243 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8364 -3.0134 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -1.2205 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 0.6170 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -1.3586 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -2.5332 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -4.2151 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -0.5682 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -0.1804 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 1.8604 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 0.5347 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -2.4504 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -0.9226 2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 1.6957 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 3.0215 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 2.9390 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 -3.1059 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 -1.5781 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 1.6081 -3.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 -2.6697 1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 2.5515 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 2.6119 2.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 3.8284 2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 1.3270 2.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 -0.7854 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -0.0605 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -2.5499 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -1.8101 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 -0.3884 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -3.3696 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 -1.9054 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -3.3983 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -1.8136 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 -2.2713 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -5.0669 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -4.5293 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -4.0268 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 0.1888 -2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -0.0753 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -1.3196 -3.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 0.8147 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -0.2414 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1362 -0.1028 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.4281 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -2.8099 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -0.0730 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 3.9999 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 3.8509 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 -3.9535 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 -1.2384 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 2.5052 -3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 0.7460 -3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -3.1794 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 2.7399 3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 3.7565 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 3.9295 3.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 4.7471 2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 1.1909 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 1.3467 3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 0.4528 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 1.4205 -5.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 25 1 0 0 0 0 2 67 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 M END > 6918558 > 1 > 1 7 9 3 10 13 15 5 4 22 16 18 21 14 8 2 19 11 6 12 17 20 > 32 1 -0.23 10 -0.14 11 -0.14 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.42 26 -0.15 27 0.66 28 0.06 3 -0.57 4 -0.81 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 59 0.15 67 0.4 7 0.29 8 0.27 9 0.27 > 11 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 3 28 29 30 hydrophobe 3 8 12 13 hydrophobe 3 9 14 15 hydrophobe 6 10 16 17 20 21 22 rings 6 11 18 19 23 24 26 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0069919E00000001 > 93.2486 > 45.671 > 11578080 2 18336553793345246477 12156800 1 17386824231947013309 12160290 23 16695564321634529248 12293681 160 17475494098066394568 12293681 25 18264746883647348303 13149001 5 18192411009924814941 133893 2 17559936848977829456 13583140 156 17273703254973086889 14863182 85 17548438341269508763 15448158 6 18268454432155891486 15664445 248 16880487148866703437 15775530 1 18336529603957365345 17980427 23 16844192068665948171 17980427 26 17057533818053627584 1813 80 17678754551058034211 19319366 153 17114660714628588289 20600515 1 17338772185395501449 20775438 99 17837726263023898303 22182313 1 18265315382466530661 23419403 2 18341612646339005353 23558518 356 16615348273302203322 352729 6 17762350118969596238 376196 1 17258148382144454213 469060 322 17681030449933327876 57527585 103 18195519303336765747 9981440 41 17551461856011124120 > 594.8 7.42 5.36 3.86 0.37 0.12 -2.08 -6.81 1.27 2.06 1.53 -1.28 3.24 6.14 > 1227.97 > 341.5 > 2 5 10 $$$$