70412793 -OEChem-05102420503D 52 53 0 1 0 0 0 0 0999 V2000 -1.2825 2.5317 2.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -1.0432 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 3.3999 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -1.2224 -0.5349 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1607 -1.9055 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 -2.3151 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -3.0656 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 0.0910 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 -3.3617 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -0.9835 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 1.1421 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 0.2464 -2.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -0.8081 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 2.3486 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 -4.1358 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 1.4529 -2.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 2.5041 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 0.4729 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -1.9267 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 0.6351 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -1.7646 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0294 -0.4836 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 3.4305 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 4.7605 2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -1.9369 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -1.2655 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 -2.8185 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -2.9445 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 -1.4182 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 -2.4655 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 -4.0025 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -1.8312 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 -3.9436 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 -2.4236 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -0.1538 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -1.8969 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 0.9707 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 -0.5631 -3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6389 -4.3360 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 -5.0956 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 -3.5680 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 1.5741 -4.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 3.4387 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 1.3524 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 -2.9300 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 4.2460 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 1.6324 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 -2.6355 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0077 -0.3574 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1447 4.9682 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 5.5521 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 4.7386 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 32 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 38 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 70412793 > 1.2 > 1 102 96 62 41 61 68 75 80 95 39 105 98 65 66 45 40 82 84 73 63 17 27 18 55 57 56 93 53 71 43 20 33 15 69 72 47 32 44 90 103 51 94 70 8 64 3 83 58 19 37 59 50 52 26 99 54 60 79 87 97 100 30 89 77 25 38 104 81 67 22 85 21 76 92 74 78 88 29 11 2 91 23 13 34 24 48 49 9 14 31 46 28 6 86 4 42 12 10 7 101 5 36 35 16 > 30 1 -0.57 10 0.41 11 -0.15 12 -0.15 13 -0.14 14 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 0.06 3 -0.55 32 0.36 37 0.15 38 0.15 4 0.41 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 8 -0.14 > 10 > 8 1 1 acceptor 1 15 hydrophobe 1 2 cation 1 2 donor 1 3 donor 4 5 6 7 9 hydrophobe 6 13 18 19 20 21 22 rings 6 8 11 12 14 16 17 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 043269F900000001 > 50.513 > 40.595 > 10764073 3 17416710002067724081 12788726 201 18337688515083175758 13004483 165 18188768486710879310 13134695 92 18123757723362707351 13583140 156 16610275110000238213 14150022 121 18413111675658916312 14251764 38 17487303060035834032 14787075 74 18199733762077866117 15131766 46 16198725043132612978 15142526 21 17695633952519618529 17980427 23 17631470015246824451 19319366 153 17408236963416691481 20600515 1 18191038978364707047 20681651 13 17896866687078918058 21756936 100 17914045405063794600 22182937 141 18340765919406629464 23419403 2 18049985982032795549 23845131 108 17906459827204908713 283562 15 18040990748114654426 3380486 145 17841684577386066926 345986 75 18193574460656698463 3552219 110 18189914173768853268 394222 165 16763944001642860297 469060 322 17675925386995495332 474 4 17839733769292175716 5104073 3 18264191558031206146 59755656 520 17979920410690103438 6004065 56 18122623027152514811 7288768 16 17983014449164165976 81228 2 18042424489733573551 9981440 41 17558247857589697894 > 478.08 11.02 5.83 2.19 13.6 3.46 -0.86 -13.3 5.22 -11.12 3.97 -1.99 2.6 0.71 > 979.108 > 275.5 > 2 5 10 $$$$