14957 -OEChem-04262416563D 79 80 0 1 0 0 0 0 0999 V2000 -4.0896 1.8228 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 1.7464 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 -0.9244 0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 -1.0623 -1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 2.0092 1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 2.3534 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -0.3780 -1.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -1.8984 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 -0.2908 0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 0.5450 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3030 -1.3762 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 -0.2017 0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8804 1.3095 0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9494 -1.0130 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 2.1716 0.5571 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8811 -2.4614 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -0.8106 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 -3.2615 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 -1.0186 0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3388 0.3351 -0.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8980 3.6583 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 -4.7067 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 1.4949 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -1.4461 1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 -5.5456 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 2.3182 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 2.8550 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4848 2.8371 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1786 -6.9897 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 0.1654 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6381 3.4378 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8466 1.4165 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.4278 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0305 -0.6145 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 1.7402 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3641 -0.3444 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 2.0102 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 0.9680 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6589 -1.2785 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -0.3028 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 1.3836 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -0.9798 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 -0.5766 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 2.0274 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -2.9447 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -2.4920 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0112 -2.7880 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 -3.2535 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -1.8129 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 0.3766 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 4.2212 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 4.0660 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 3.8390 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -5.1805 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -4.7100 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -0.6895 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -2.3671 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -1.6303 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2729 -5.5357 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1586 -5.0871 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 0.9642 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 3.8779 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3417 2.2496 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3387 3.4471 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 -7.4916 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0527 -7.5401 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 -7.0408 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5575 3.4613 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4081 4.4660 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8360 2.8569 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9658 0.7523 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 0.9853 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7897 1.4146 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 2.5634 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 3.0326 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7863 1.2560 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 -1.9318 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -2.3111 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1134 -2.2839 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 23 2 0 0 0 0 6 26 2 0 0 0 0 7 30 2 0 0 0 0 8 34 1 0 0 0 0 8 77 1 0 0 0 0 9 39 2 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 10 61 1 0 0 0 0 11 36 1 0 0 0 0 11 39 1 0 0 0 0 11 78 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 33 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 79 1 0 0 0 0 M END > 14957 > 1.4 > 1 14 19 20 15 40 31 41 22 16 36 35 32 39 7 9 18 21 24 25 12 11 8 2 4 28 27 33 3 29 34 6 13 17 42 37 10 5 23 30 38 26 > 35 1 -0.43 10 -0.73 11 -0.55 12 0.06 13 0.28 15 0.28 17 0.66 19 0.28 2 -0.43 20 0.36 23 0.66 26 0.66 27 0.06 3 -0.43 30 0.54 33 0.09 34 0.08 35 -0.15 36 0.12 37 -0.15 38 -0.15 39 0.57 4 -0.57 5 -0.57 6 -0.57 61 0.37 7 -0.57 74 0.15 75 0.15 76 0.15 77 0.45 78 0.37 79 0.06 8 -0.53 9 -0.57 > 15.4 > 12 1 10 donor 1 11 donor 1 29 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 3 28 31 32 hydrophobe 5 14 16 18 22 25 hydrophobe 6 33 34 35 36 37 38 rings > 39 > 5 > 0 > 0 > 0 > 0 > 1 > 14 > 00003A6D00000001 > 90.5505 > 60.902 > 10050765 1 18266740367085743433 10411042 1 18122908887648920163 12643181 29 18412262809363516489 13540713 4 18129088099841614201 13811026 1 18413109450491375228 13947934 56 18409445916544892279 15064986 266 18187655743100409474 15131766 46 14493335190417529007 15347591 1 18338799047528792648 15890870 6 18338232667030365845 20505436 4 17968374538514823435 21130935 74 18412262853357739970 23559900 14 18271800246429480640 249057 3 18335704914850689292 395649 100 18410851088490044287 44280117 145 18337955708924180279 4874694 18 18270959047251181806 58083652 198 15554438622572933178 6009941 240 18413108342532166142 99344 41 18410293584666060086 > 739.82 28.43 6.38 1.05 42.65 11.92 0 2.31 1.91 -24.51 -0.54 0.08 -0.09 0.44 > 1510.671 > 420.8 > 2 5 10 $$$$