16061289 -OEChem-04252416413D 97 97 0 1 0 0 0 0 0999 V2000 -12.8250 -1.7630 -1.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3701 0.9757 0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9283 0.0609 2.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1788 -1.7034 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6231 -2.0546 0.1301 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9888 -0.1716 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6792 -1.2955 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1937 -2.3866 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9281 -2.2933 1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0172 0.7021 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4272 0.1904 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6091 0.2857 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9221 2.2055 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2165 1.3747 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8484 1.8689 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7495 3.3714 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7390 1.1080 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 1.5635 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0431 0.4204 1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2470 -0.6028 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 0.7181 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5310 1.8526 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5270 0.3447 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7676 -0.6155 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 1.0774 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8308 -0.3392 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 2.5452 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3784 -0.3324 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 0.0825 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8693 -0.6702 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5914 -0.0279 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 0.2104 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1440 0.0383 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -0.7896 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4534 0.3531 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 0.4069 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -0.7141 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -1.7251 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 -0.5152 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4896 1.5810 -2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -1.5759 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 -0.6120 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 -3.1498 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7948 -3.1321 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6667 -1.4724 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7144 -1.6110 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4369 -3.4490 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1572 -2.3376 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2282 -1.9223 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5468 -1.8113 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8832 -2.1727 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1490 -3.3667 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8923 -0.2778 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7135 -2.0760 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0382 2.6516 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9951 2.5559 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7075 2.6217 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9057 1.9349 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6218 3.7718 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6549 3.8228 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9257 3.7199 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8636 0.0262 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1883 2.6329 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4239 -0.4196 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6197 -1.6134 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 -0.3504 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5115 1.9646 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1459 2.5588 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5461 2.1561 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9228 -0.6620 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1240 1.0236 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6904 0.6033 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4867 -0.8783 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4343 0.7068 3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1739 -0.0883 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 2.9936 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 3.0725 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 2.7560 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 -0.9486 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1843 -1.6794 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7814 -0.6477 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2564 0.0428 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0685 0.2003 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 1.2154 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6060 -0.1773 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 -1.7947 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 0.5939 -2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 0.3019 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7309 -1.3155 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 1.7067 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 2.5134 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 1.4703 -3.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -2.3289 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 0.1228 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 -3.7676 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -3.2440 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -3.5878 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 54 1 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 44 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 53 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 18 1 0 0 0 0 17 62 1 0 0 0 0 18 21 2 0 0 0 0 18 63 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 25 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 26 2 0 0 0 0 24 73 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 33 1 0 0 0 0 31 83 1 0 0 0 0 32 34 2 0 0 0 0 32 84 1 0 0 0 0 33 35 2 0 0 0 0 33 85 1 0 0 0 0 34 37 1 0 0 0 0 34 86 1 0 0 0 0 35 36 1 0 0 0 0 35 87 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 38 2 0 0 0 0 37 88 1 0 0 0 0 38 41 1 0 0 0 0 38 43 1 0 0 0 0 39 42 1 0 0 0 0 39 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 42 2 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 M END > 16061289 > 1.4 > 1 15 34 59 28 17 19 41 50 39 36 53 44 22 13 20 30 25 11 51 31 10 4 57 58 32 33 54 45 46 40 48 56 47 8 23 43 3 52 26 55 14 60 38 12 18 9 35 37 27 2 49 24 6 42 21 29 16 5 7 > 58 1 -0.68 10 -0.12 11 0.49 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 0.28 2 -0.57 20 0.14 21 -0.15 24 -0.29 25 -0.14 26 -0.15 27 0.14 28 -0.14 29 -0.15 3 -0.68 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.14 39 -0.15 4 0.14 40 0.14 41 -0.15 42 -0.15 43 0.14 5 0.28 53 0.15 54 0.4 58 0.15 6 -0.14 62 0.15 63 0.15 66 0.15 7 0.06 73 0.15 74 0.4 75 0.15 79 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 93 0.15 94 0.15 > 13.6 > 13 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 40 hydrophobe 1 43 hydrophobe 3 19 22 23 hydrophobe 3 4 8 9 hydrophobe 6 4 5 6 7 10 11 rings > 43 > 1 > 0 > 11 > 0 > 0 > 1 > 2 > 00F5136900000001 > 112.0508 > 65.977 > 11478447 183 10592039164706000310 12013929 2 8358254826817992069 12013929 94 18413116053048261591 15219723 13 16660641839840952834 15274700 256 18411981364973550059 24893992 56 18408045122263321796 3092352 35 17603305951459318096 3991529 128 18202561770772654874 44575985 240 18272088293254039358 57828716 8 16877663473988334699 > 867.31 101.03 2.55 1.8 177.13 0.1 0.01 -4.27 61.8 -8.82 -0.13 6.73 0.04 0.41 > 1743.604 > 507.4 > 2 5 10 $$$$