637262 -OEChem-05122415153D 58 60 0 0 0 0 0 0 0999 V2000 -0.4689 -2.3612 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 0.7596 -0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 1.4277 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 1.7016 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 2.5480 1.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 -0.1408 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.6374 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 -0.4161 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -1.5320 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 0.4891 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -1.7914 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.0134 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 -1.3780 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 -2.1508 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 0.0894 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -0.7923 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 2.1330 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 -2.6689 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6111 -0.2851 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 -2.1688 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.0609 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 -0.0334 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 1.0638 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9448 1.1322 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 1.2249 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7504 1.3120 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7483 2.3944 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 0.5454 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6912 0.8591 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2842 -0.5513 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 -3.2358 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 2.5509 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 2.6250 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -3.7429 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 -1.0431 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 0.5648 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -2.8660 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -3.0959 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -1.5560 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -2.0780 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6124 -0.9168 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 2.0203 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 0.3099 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 1.9369 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 2.2504 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 2.0007 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8797 0.3650 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7457 1.7009 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2521 2.0127 -2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 2.3348 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3933 3.1938 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7046 2.7136 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3470 1.1763 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1272 -0.0276 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6806 1.6604 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9129 -0.2818 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 -0.7670 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6728 -1.4796 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 4 10 2 0 0 0 0 5 17 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 637262 > 0.8 > 1 68 49 98 33 55 61 76 89 65 100 41 36 30 88 64 96 62 52 56 95 108 40 45 15 102 80 104 82 77 35 90 43 46 29 107 106 4 26 75 57 78 50 63 21 105 34 18 20 69 97 103 74 66 3 84 54 2 58 8 53 5 44 72 99 9 67 31 92 48 70 87 71 38 101 86 73 93 37 94 81 85 24 22 79 51 16 6 42 10 17 27 7 39 14 28 59 25 47 60 11 19 32 13 83 91 12 23 > 37 1 -0.17 10 0.4 11 0.08 12 0.08 13 -0.14 14 -0.15 15 0.08 16 -0.14 17 0.42 18 -0.15 19 0.28 2 -0.36 20 -0.15 21 0.14 22 -0.29 23 0.42 24 -0.28 25 -0.29 26 0.14 27 0.14 28 -0.28 29 0.14 3 -0.53 30 0.14 31 0.15 34 0.15 37 0.15 4 -0.57 41 0.15 44 0.45 45 0.4 46 0.15 5 -0.68 6 0.09 7 -0.14 8 0.09 9 0.08 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 3 24 26 27 hydrophobe 3 28 29 30 hydrophobe 6 1 6 8 9 10 11 rings 6 6 7 9 12 13 14 rings 6 8 11 15 16 18 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0009B94E00000001 > 94.5019 > 55.879 > 10 15 18260552242418478130 10533779 1 16082753835856873021 10835480 77 18410856547213823743 11578080 2 17096908214486844854 11719270 70 18413671310172209566 12236239 1 17822856497791810378 12838862 33 18341882005344966216 13140716 1 17909553101459115538 13165053 68 13972244757004499708 13811026 1 18411702062712402910 14117953 113 18335140890585511556 15131766 46 16736100394651920940 15142383 8 17821725031512491228 15289351 153 18131070395200250714 15461852 350 17775001327581341063 2026 5 13696962093498034680 20511986 3 18341324561070477203 21033648 29 17822297860355033855 21150785 3 13686299084415754362 21279426 13 18409738326962175287 21298829 104 18342181029505599825 21792934 111 18339635639055385050 21859007 373 17968086465882803085 23559900 14 18343302604416993529 24771293 8 18201160966276883000 335352 9 18410855494562013356 350125 39 18338803428585013900 3633792 109 18201162039970727403 4073 2 18187374267491333106 4093350 32 16845024420269125646 5104073 3 18339939125027507306 54039377 194 9223230758306237848 59755656 215 18412827979751791308 6009941 240 17894353297396213603 6086070 43 17774993643858578675 6371380 46 18411695525825056120 > 588.04 21.54 2.68 1.06 7.7 0.52 0.12 -10.41 0.75 -1.38 0.01 -0.52 -0.06 1.41 > 1264.268 > 325.2 > 2 5 10 $$$$