5282797 -OEChem-04192420093D 52 51 0 0 0 0 0 0 0999 V2000 -6.9613 -0.0340 -0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 -0.9561 1.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 1.4113 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 2.3203 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 1.5193 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 2.2293 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 0.6000 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 3.0916 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 0.7090 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -3.3014 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.7050 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 2.7033 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -2.7811 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -3.1369 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 1.7749 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 1.0094 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -1.2908 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8306 -0.1976 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 -0.4732 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -2.4922 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 0.3714 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 1.6651 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 2.0481 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 3.3595 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 2.5572 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 1.2540 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 1.1825 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 2.5496 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 0.8463 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 -0.4395 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 3.0892 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 4.1388 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 0.4449 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1083 1.7404 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -4.3950 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -3.0428 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 -1.6100 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -2.9917 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 3.2075 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -3.2408 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -3.1467 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 -2.8828 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -4.2271 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 1.5702 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 1.2886 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 1.2487 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 -0.8526 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 -0.8968 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -1.4015 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 -2.8269 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -2.7605 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6925 -0.6023 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 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 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > 5282797 > 1.4 > 2 83 71 98 22 13 27 87 14 9 62 15 20 69 48 3 97 38 96 26 4 40 1 86 78 95 49 50 17 39 24 52 44 58 68 85 90 19 88 67 65 75 36 8 31 10 94 45 66 60 43 18 32 76 92 23 77 16 12 7 79 34 29 11 55 80 81 37 42 51 6 41 74 30 82 63 56 70 35 28 46 5 84 64 21 53 59 33 89 61 25 93 57 47 72 54 91 73 > 16 1 -0.65 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 0.66 19 -0.29 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 > 14 > 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 18 anion 5 10 11 13 14 17 hydrophobe > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 00509BED00000002 > 3.1536 > 25.429 > 12838862 33 18339626928687706848 13533116 47 18412545422696770129 1361 2 18409167709900916784 14251740 57 17916309346797615574 14784336 7 17916859266189629913 15110567 62 18410294713524664072 20465049 17 18338530698372526526 20645477 70 18260265252472138072 3298306 158 18337673113314218777 338550 245 18265330784245413684 3680242 22 18341057319778526139 5047190 2 18200019776750703767 5283384 97 18411694374910749749 5312544 6 18409168835208786974 59682541 52 18335971013949631029 > 399.85 13.08 4.78 1.06 23.51 2.06 -0.1 0.35 -0.27 -5.45 0.01 -0.19 0.04 -1.06 > 740.108 > 250.3 > 2 5 10 $$$$