69247015 -OEChem-03282409233D 46 48 0 1 0 0 0 0 0999 V2000 0.2258 -0.9115 0.9794 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 2.9927 -0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 2.3280 1.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 1.6355 -0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 0.1777 -1.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9871 -3.7789 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 0.9442 0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 1.7177 -0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 2.5663 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 0.6957 1.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2450 1.9282 0.7346 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5213 2.1495 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 0.0853 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 -1.8162 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 -1.1990 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 1.9393 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.6138 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 1.6288 -0.5682 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0445 -2.1568 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 0.1831 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 -1.8347 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -0.6636 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -0.3017 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4364 -2.8158 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -1.9949 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -1.6330 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -2.4796 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 0.8349 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 2.7282 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 1.3767 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -2.8340 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -1.8769 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 1.8276 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -3.1720 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 -0.8417 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 2.4221 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 3.5214 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4185 2.0193 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -0.3005 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 0.3413 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -3.8107 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -2.4687 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 -2.9084 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 -2.6498 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 -1.9984 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3194 -3.9419 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 3 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 69247015 > 0.8 > 1 12 34 14 19 36 41 5 43 42 32 29 13 31 40 9 11 10 15 3 23 22 39 37 27 24 26 35 16 17 21 20 28 30 2 33 7 25 6 4 38 8 18 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 2 > 1 > 0 > 1 > 0 > 1 > 24 > 0420A02700000001 > 77.0375 > 66.285 > 10928967 22 17987236806038595919 11315621 136 18334575737725310162 11796584 16 18270118994360224284 12633257 1 15338282401868911383 13690498 29 18186802448651452373 13782708 43 17773591612843548502 14251751 18 18201715133343820402 14279260 333 18190457169590093658 15484559 13 13636156595450120060 15537594 2 18339654411850656923 17349148 13 18113614560923522216 17492 89 18338794619464444111 17909252 39 18270119153010627802 20775438 99 17548954003596727159 21054139 6 18334858368121810220 21133410 38 15746995350949176363 221357 26 18336824299112646275 221490 88 18408885152508129361 22393880 68 18040707026721691937 23379529 103 18270404888642569878 23402539 116 18263082107268630586 235170 7 16732695065153419615 23559900 14 18340193155358576193 23598288 3 18201433662925593837 249057 3 18263641758508255693 3004659 81 18115304471551037016 329604 57 18409449206305419542 3737641 26 18122348136686690291 4280585 95 18190166915493377602 439807 62 18334297582732036483 44062 13 18410009901859673773 46194498 28 17314227950505318893 463206 1 18335703780324714640 5104073 3 18131633378585340152 633830 44 16951136070809222080 6431902 208 18412257350391907758 7970288 3 17980478185694093927 > 515.21 13.49 3.81 1.3 4.44 0.69 0.2 10.18 2.56 -1.66 0.08 -0.31 -0.02 -1.27 > 1089.595 > 289.1 > 2 5 10 $$$$