10789991 -OEChem-04192411483D 81 84 0 1 0 0 0 0 0999 V2000 7.5063 -0.1667 -1.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 2.6774 1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9183 1.8587 -1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -0.8944 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3154 0.5400 0.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4282 -0.6210 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4471 -0.6940 0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2029 0.4916 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 1.3515 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -0.5980 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -1.8323 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 0.7541 -0.1176 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5728 0.7188 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 -1.8411 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 0.8866 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 -1.7084 0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5337 -1.4931 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -1.5468 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 1.1396 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 1.6500 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 1.6826 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -0.0892 -1.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5612 -1.5100 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -1.3954 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 -1.3283 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 2.3320 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 0.6708 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 -3.0221 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2946 -1.0033 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 -0.5759 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2229 0.6785 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6832 1.0352 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 1.8527 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 -0.4552 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 2.4185 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 1.2752 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -1.5367 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -2.8696 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 1.1399 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 0.5920 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 1.3843 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 -2.0325 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 -2.7048 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 -1.8857 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -0.9600 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 -2.5432 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 -1.4660 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 -1.1936 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 -2.5961 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 2.1602 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 0.5652 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 1.2142 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 2.6825 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 1.3351 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 0.2836 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0037 -1.9854 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 -2.1220 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -0.8401 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -2.3908 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -1.5552 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4464 -2.1485 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0303 -0.4683 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 2.4234 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 2.6127 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 3.0718 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 1.2572 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4252 -0.3736 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4341 0.9897 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 -3.5645 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 -3.7043 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 -2.8765 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 -0.6563 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6803 -0.2355 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 -1.8899 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4523 -1.3935 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3212 0.1489 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9819 1.5857 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2750 1.5895 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 2.3695 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6555 2.5652 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6828 1.3451 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 72 1 0 0 0 0 2 21 2 0 0 0 0 3 32 1 0 0 0 0 3 81 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 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 1 0 0 0 0 12 20 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 31 2 0 0 0 0 30 75 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 M END > 10789991 > 1 > 1 2 4 7 6 3 5 > 19 1 -0.68 10 -0.28 14 0.14 2 -0.57 20 0.06 21 0.49 22 0.28 29 0.14 3 -0.68 30 -0.29 31 -0.28 32 0.42 33 0.14 5 0.14 7 0.14 72 0.4 75 0.15 8 -0.12 81 0.4 > 7 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 33 hydrophobe 3 15 26 27 hydrophobe 4 16 25 29 30 hydrophobe 5 4 5 6 9 13 rings 6 4 5 8 10 11 14 rings 6 7 12 15 18 22 23 rings 6 7 8 10 12 20 21 rings > 33 > 7 > 0 > 1 > 0 > 0 > 1 > 5 > 00A4A46700000001 > 122.3433 > 66.071 > 10763959 59 18410294756564468829 10835480 77 18412545452613692161 10906281 52 18272384048817778339 11135609 187 18270681008190525776 11135926 11 17346325899572994615 11796584 16 18334295413246116314 12011746 2 18341619243303270514 12838862 33 18060129977827323160 13692114 37 12391505390901091005 13782708 43 11383849159247710997 13811026 1 18413388752241092171 14028597 1 14056991711680396965 14251764 18 14923948972692680275 14294032 229 17604145904912388205 15064981 113 17203042981796339165 15082195 135 18340212980880323416 15142383 8 18113616785415926576 15183329 4 18343018874919847985 15276724 80 17530676594173946917 21033648 29 18336254755830187041 21267235 1 18129680668332294974 21279426 13 18413388752810681051 21424621 283 17603866676920224275 21792934 111 18271796901139670986 221357 26 18201726154445809408 23559900 14 18200594829436064273 23576562 1 18268425914384468325 249057 3 18343582958549385101 3009799 131 18413108364312990075 335352 9 18272092698961888503 350125 39 18342745160252994904 3633792 109 18060422404458786243 4073 2 18114183085739608651 4144715 1 17825394235248562065 5104073 3 18131361778545571130 58260988 393 15068610565806151669 59755656 215 18411982451194067975 6009941 240 17749113309458100619 6086070 43 18059289963591058649 6328613 192 18334016116286978437 > 661.52 20.97 2.54 1.45 25.47 0.08 0.07 -7.99 -9.94 0.7 0.12 -0.48 -0.03 1.88 > 1388.165 > 372.4 > 2 5 10 $$$$