107778 -OEChem-04262410333D 66 68 0 1 0 0 0 0 0999 V2000 -1.2579 1.8552 1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 -0.6543 -2.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3611 -3.4609 -2.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 0.1947 1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5342 -0.0600 -0.2920 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6840 1.6380 1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -0.1937 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 -1.5657 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 0.4823 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 1.3927 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -2.1682 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 1.8375 3.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 2.7463 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8135 -1.5274 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 2.0382 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 0.1294 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.5031 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 1.8844 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.6313 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 0.9002 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -3.5234 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 3.0235 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 2.8723 -2.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.0061 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -1.0584 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -1.9684 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 -3.0134 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -3.9412 2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -0.4819 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 0.4945 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 -0.2385 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 0.5525 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 -1.7095 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -2.1352 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 1.8007 3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 2.8045 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 1.0744 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 2.6999 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 3.7340 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 2.7069 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 -1.9818 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 2.5747 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 0.3439 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 1.3594 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2654 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2714 -3.9054 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 -4.2436 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 2.5733 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 3.9311 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 3.3422 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 2.2572 -3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 3.6866 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 3.3173 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 0.6143 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -0.4948 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -0.7713 -3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.6715 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 -0.5612 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 -2.8441 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -2.4699 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 -1.3625 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 -2.5150 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -3.6093 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 -4.4805 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -3.3803 3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2518 -4.6791 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 56 1 0 0 0 0 3 21 1 0 0 0 0 3 59 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 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 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > 107778 > 1 > 2 16 26 27 22 15 12 20 1 21 18 24 19 13 10 17 11 4 25 6 3 8 5 7 9 23 14 > 22 1 -0.36 10 0.08 11 -0.28 14 -0.29 15 0.14 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 -0.53 21 0.42 3 -0.68 41 0.15 42 0.15 43 0.15 5 0.14 56 0.45 59 0.4 6 0.28 7 0.14 8 0.14 9 -0.14 > 7.8 > 12 1 1 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 3 15 20 24 hydrophobe 3 15 22 23 hydrophobe 3 25 26 27 hydrophobe 3 6 12 13 hydrophobe 6 1 4 5 6 9 10 rings 6 4 5 7 8 11 14 rings 6 9 10 16 17 18 19 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0001A50200000002 > 76.7109 > 61.344 > 10305334 12 18195807366799336210 10319926 262 17488755471518762238 10622 236 18410002273581583094 10928967 22 18042123151319440514 11112241 14 13470683724400497099 11135926 11 17314534659195582748 12107183 9 18191595146538277392 12788726 201 17914913159850109607 12839892 36 17846228773187023655 13103583 49 18269280071610246240 13140716 1 17414749521021900725 13383661 66 16665174219205852875 13533116 47 18261961854763740816 13726171 33 17344378719724363752 14950920 106 18058996303961155538 15131766 46 11239991226933895195 15250474 111 18339930414875794518 15475509 8 15574995031583122077 16728300 4 18410573955488321275 17780758 139 18198895925637732418 1813 80 18115323159407468548 19246450 95 17834964070502697232 19319366 153 17690839382116827204 20775530 9 17386847197991836850 21033648 29 15984828086541989872 21049683 118 16195406446193515739 21401589 2 14045441333783280346 22182313 1 16628869247210350717 25019877 29 13634308827204080711 2748736 6 11383243312179672962 2838139 119 12031783635662234930 3886686 26 17841442427278033626 46194498 28 14708366645555460038 474113 269 18271232890240384535 484985 159 18191853548744737590 5104073 3 17845666961420995937 56633871 153 18120936110206284682 6058803 2 18338815492763448724 6201460 15 18337101397481778962 6700243 42 13623830318367286770 7970288 3 18188484654535686170 9981440 41 16629681700487631409 > 558.62 13.33 4.56 2.41 15.36 3.11 -0.21 15.39 -5.49 3.27 -0.27 -0.87 -0.05 -6.81 > 1160.969 > 318.4 > 2 5 10 $$$$