12068862 -OEChem-04232419033D 51 51 0 1 0 0 0 0 0999 V2000 3.2576 -0.2807 1.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -3.4183 2.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -4.2113 1.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 1.9356 -0.7658 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4954 1.5884 -1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 1.2637 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 1.4260 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 0.4221 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 2.3089 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 0.5816 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 0.1276 -2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 1.2419 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 1.3501 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 3.1039 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 0.4638 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.0077 -2.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 -0.5435 -2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 2.1664 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 2.2501 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -2.8358 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 -2.7567 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 -0.6242 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -3.5522 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 3.0231 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 2.0150 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 2.0888 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 1.7251 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 1.8327 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 3.0098 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.0947 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 0.5373 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 1.7180 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.4280 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.7810 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 3.6567 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 3.8548 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 1.1483 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2933 0.0049 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -2.1217 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -2.4256 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -0.0131 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 2.7959 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 1.6688 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -3.8831 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -2.5046 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -3.1321 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -1.7170 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 -1.3452 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -0.1970 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 -1.1663 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -3.9175 3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 12068862 > 1.2 > 1 70 35 94 91 38 83 3 68 15 62 21 48 54 8 41 66 82 23 6 19 78 17 50 60 80 73 77 51 32 27 57 20 11 84 29 40 42 88 30 47 67 64 89 76 36 86 18 52 49 69 33 44 87 2 14 16 65 59 12 25 4 56 72 93 5 74 28 81 9 43 39 13 26 45 22 31 10 46 53 96 85 71 90 92 55 63 79 95 37 24 75 7 61 58 34 > 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 3 > 00B827FE00000001 > 15.7746 > 40.655 > 12788726 201 18050572034082688182 14178342 30 17631458860536729657 14251757 17 16343706534258887549 17138139 8 18199168746023206727 17909252 39 17345492404622150103 20567600 347 18201726102521151557 21421861 104 17909562653181708225 35225 105 18195251237411729495 4409770 3 17912112691181604396 469060 322 17396110475570484242 > 455.72 7.53 4.8 2.42 6.57 4.96 -0.42 -4.7 -0.83 2.18 2.54 -0.77 1.38 -1.34 > 901.991 > 270.2 > 2 5 10 $$$$