130681 -OEChem-04242413423D 82 86 0 1 0 0 0 0 0999 V2000 -3.2716 0.0133 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 1.9932 0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 -1.5334 -1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 0.3135 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 0.9700 -0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -3.0141 0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 -3.5544 1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 3.4462 0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -0.7125 -3.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 3.1923 -1.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -2.7891 2.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 -0.3279 -0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5584 -1.4389 -0.5290 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4400 1.4733 -1.1575 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9780 0.9844 0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8077 -0.7992 0.7051 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4226 -0.8684 -1.4803 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6428 1.2064 -2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 0.6492 -1.4446 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9910 -1.9035 0.8543 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1786 -1.2494 2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 -2.2749 1.9091 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0949 -2.6734 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 -1.8310 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 2.3334 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 1.0127 -3.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 3.1849 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.1400 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 2.2808 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -3.4621 1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 4.1490 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 -1.2990 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 -4.9326 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 2.4798 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -0.4436 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -2.2975 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 3.5075 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 1.6305 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -0.5933 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -2.4472 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 3.6941 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 1.8171 2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 -1.5951 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 2.8489 2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 2.5409 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 0.7909 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -1.1000 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 0.9770 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 -1.0785 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -1.6343 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 -0.3649 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -2.3589 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -3.2721 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -3.3655 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -2.3730 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 -2.8412 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6840 -1.8939 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1812 -1.5288 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 2.1388 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 2.4059 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2536 3.3056 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 0.1261 -3.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 0.8642 -4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 1.8845 -3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 0.6599 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 -3.7582 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 3.7365 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 4.3536 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 5.0880 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -5.2861 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -5.4707 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -5.1245 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 0.3432 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -2.9868 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 4.1696 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 0.8282 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2352 0.0712 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -3.2301 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 4.4969 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 1.1606 3.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6036 -1.7120 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 2.9943 3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 28 1 0 0 0 0 4 16 1 0 0 0 0 4 65 1 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 6 20 1 0 0 0 0 6 30 1 0 0 0 0 7 22 1 0 0 0 0 7 66 1 0 0 0 0 8 27 2 0 0 0 0 9 28 2 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 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 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 73 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 41 1 0 0 0 0 37 75 1 0 0 0 0 38 42 2 0 0 0 0 38 76 1 0 0 0 0 39 43 2 0 0 0 0 39 77 1 0 0 0 0 40 43 1 0 0 0 0 40 78 1 0 0 0 0 41 44 2 0 0 0 0 41 79 1 0 0 0 0 42 44 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 130681 > 1.2 > 1 2 > 49 1 -0.56 10 -0.57 11 -0.57 12 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.43 20 0.28 22 0.28 27 0.66 28 0.63 29 0.63 3 -0.43 30 0.66 31 0.06 32 0.09 33 0.06 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.43 6 -0.43 65 0.4 66 0.4 7 -0.68 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.57 80 0.15 81 0.15 82 0.15 9 -0.57 > 11.8 > 14 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 4 acceptor 1 4 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 18 25 26 hydrophobe 6 12 13 16 20 21 22 rings 6 32 35 36 39 40 43 rings 6 34 37 38 41 42 44 rings 8 1 12 13 14 15 17 18 19 rings > 44 > 8 > 1 > 0 > 0 > 0 > 1 > 1 > 0001FE7900000001 > 196.8311 > 71.091 > 10006869 2 17417545669903164657 10032420 55 18337410257142016830 10305334 12 17831532675490716818 12107698 1 18130785612524046765 12156800 1 17822284721126864352 12608794 3 17703243840220440563 13140716 1 18268723864407846255 133893 2 17916573367079969924 13636023 20 17839989109794129471 14020679 6 18126582118967068969 14725015 67 18411429388339868907 14955137 171 17273999981315225580 17974551 9 18056227780178112033 19319366 153 17689163313630901352 20600515 1 18122084017588550788 20764821 26 18046078304617451794 21857420 4 11757716291651764208 22223350 30 18116452507556566675 23559900 14 18189063151441705958 3380486 145 17982171424857258615 3493558 16 14974651636820316539 35225 105 17968371359368644274 4112364 45 17130177302319367251 469060 322 17170427072547260831 5171179 24 18131633361732472600 57527358 35 15046991070833393188 57527452 28 17098311371691330267 > 840.94 8.87 5.75 3.15 5.56 0.67 -0.58 0.46 0 1.36 4.25 0.3 -0.14 3.08 > 1833.312 > 449.2 > 2 5 10 $$$$