11260457 -OEChem-04262416333D 73 74 0 1 0 0 0 0 0999 V2000 2.2159 1.8874 -0.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -1.4908 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -2.6955 -2.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 -1.2647 1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -1.3145 -2.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 -1.5213 -0.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1106 -1.4892 -0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 2.6912 -0.8038 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0460 2.7003 -0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6708 3.4869 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 3.5157 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 4.3118 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 1.7888 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 1.7901 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 1.5842 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 0.7200 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -0.7110 -1.5859 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5018 5.6329 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 0.7324 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 -1.3880 -1.5955 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0581 2.1900 -2.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 -0.5788 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 -1.5894 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -1.6989 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 -3.0396 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4729 -1.5474 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -3.5795 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 -2.4733 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 -3.4143 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -2.6931 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 -1.6465 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -4.3516 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 -0.5352 2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 0.7926 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 1.9112 2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9300 3.2871 1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 3.3901 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 3.3920 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 4.1115 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 2.8131 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 2.8456 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 4.1632 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4557 2.4095 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 1.3112 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 1.2671 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 0.6894 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 1.2217 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -0.7311 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 6.1771 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 6.1984 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 1.0776 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -0.8392 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 2.9534 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 1.4227 -3.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 2.6499 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -0.9396 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -1.5803 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 -3.2149 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 -3.6036 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 -3.1417 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -2.8273 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 -3.8421 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -2.3118 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 -2.6360 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -3.7213 2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 -5.2225 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -4.7150 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1599 -0.6283 3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 0.9001 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 1.8464 3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 3.8493 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 3.2776 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 3.8157 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 58 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 11260457 > 1 > 1 9 14 7 13 10 11 2 12 8 3 4 6 5 > 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 > 6.6 > 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 36 > 4 > 0 > 6 > 0 > 0 > 1 > 26 > 00ABD22900000001 > 64.0039 > 45.718 > 10674148 151 17986975092813140756 10675989 125 18125719234805659760 10838868 217 17979638931989086433 12107183 9 18272378538158778065 12422481 6 18412269398149082973 13512321 179 17843982342647305825 14004852 214 17482286907052933737 14784336 7 17553470784789205807 14904385 45 17825381882385191835 15684973 49 17489581291067949847 15776043 110 18340780298798712577 16112460 7 18197499730470141688 21591340 35 18054503888328520136 22122407 14 18340780320458522683 392239 28 18114179722485095795 4435113 14 17314247698654533899 463206 1 17977364063800026748 513202 73 17894631427279514509 86090 222 17603305989892667018 > 700.67 15.71 6.87 2.28 16.95 4.63 0.06 -5.67 -9.15 -8.7 -3.26 2.35 -0.25 -4.01 > 1421.347 > 402.8 > 2 5 10 $$$$