60465839 -OEChem-05102418053D 55 56 0 1 0 0 0 0 0999 V2000 -1.7811 -2.6215 -0.3852 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -3.7320 0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -2.8434 -1.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -2.3335 0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -2.0280 0.3191 N 0 0 1 0 0 0 0 0 0 0 0 0 2.6548 -0.0739 -0.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 2.0145 0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6609 0.8519 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 3.3906 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -1.2832 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7061 1.9665 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 0.7456 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 -0.1096 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 -0.3218 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 -1.1770 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -1.1050 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 3.5545 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -1.6239 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 -1.2700 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 0.1792 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 1.4398 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9305 1.6673 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8348 -0.8538 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 0.6342 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.5514 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 -0.6263 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 3.0075 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 1.9143 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6896 4.1753 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4331 3.5716 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2909 2.1270 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2184 0.9978 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4607 2.7416 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9364 1.4839 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1647 -0.0398 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 -0.3814 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -1.9115 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 -1.3441 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 -0.0752 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 3.3736 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 4.5745 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 2.8698 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 -2.3045 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 -0.6028 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -1.6814 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 0.7117 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -1.8566 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 0.7937 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 2.2796 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 2.7495 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 3.5034 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8203 -1.4300 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 3.2902 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 3.7698 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 3.0088 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 4 19 2 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 60465839 > 1.4 > 1 45 6 20 29 73 62 67 21 51 65 38 55 57 75 25 23 49 7 17 70 37 15 33 40 42 22 5 56 10 71 50 26 44 69 28 64 74 48 14 34 61 53 30 58 47 43 11 13 12 59 3 54 35 68 72 36 24 52 9 32 46 60 27 39 8 18 19 4 63 31 66 41 16 2 > 32 1 1.45 10 -0.01 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.42 18 0.36 19 0.57 2 -0.65 20 0.12 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 0.14 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 46 0.37 47 0.15 48 0.15 5 -0.85 52 0.15 6 -0.55 7 0.14 8 -0.14 > 8 > 8 1 11 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 20 21 22 23 24 26 rings 6 8 10 12 13 14 15 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039AA2AF00000001 > 65.3439 > 40.615 > 105312 117 17275109465435316702 12107183 9 18263071142391665226 12422481 6 17458346325183391900 12788726 201 17560522785379941745 12895837 130 18339644545920680445 13073987 5 18189051070390350706 13103583 49 11891621170186440215 13167372 99 18409729560996870304 13785724 45 18120366568079912178 13885169 86 18409453561666014729 14251764 30 8862936169577100688 14251764 75 18268719320580237057 14257110 125 18410853231736525981 14347329 18 18342734083389914232 14790565 3 18267306430647406577 14950920 106 13118008781580421927 15064981 113 17274833420019701300 15183329 4 18413670214712812992 15238133 3 17967824851151321518 15419008 145 18116140096515679672 15519825 34 16298967462576449377 16110190 28 18187366553550598132 17844677 252 18190747625400675526 18393751 57 18262245426554949395 18608769 82 18411703227555869243 20058555 10 18410576179927991824 20511986 3 18270955843342527794 20691028 202 18410851045029103201 20715895 44 18411982429967151434 21756936 100 18411412921557010239 22122407 14 18408610244557701992 2748736 6 18339636755029626121 2838139 119 18342171167774871716 4144715 1 18262810665330833378 44249763 50 17488448853840203128 5104073 3 17894904179235455186 5372103 7 17897147041623585845 57724786 102 18266736883439699607 6299153 45 18265613183099068362 6327066 14 18411413986945724685 6700243 42 17481744100237219830 7288768 16 18040719169016432763 7808743 9 18412259524130162651 8863177 126 10737294566870437932 > 531.93 18.54 4.26 1.19 14.65 0.89 0.05 17.01 0.54 -3.18 0.18 -1.05 -0.18 -1.25 > 1091.212 > 308.8 > 2 5 10 $$$$