10157484 -OEChem-10101916423D 59 61 0 0 0 0 0 0 0999 V2000 -5.2048 0.4027 1.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 0.5134 -0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 1.2100 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 1.4151 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 1.2199 0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 2.8137 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 0.0088 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 -0.7455 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 -1.1782 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 0.2102 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 3.1067 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 3.6760 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 3.1197 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 0.5424 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 0.9093 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2139 -0.0092 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 0.3754 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 1.1262 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 1.2312 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 1.4157 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -0.3179 -2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -1.0048 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 -1.6404 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -1.6360 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -2.9454 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -2.9411 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -3.5957 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -3.6457 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -3.6366 2.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 -0.1073 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -1.6654 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5677 -1.5283 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4637 -2.0115 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 2.8098 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 4.1780 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 2.5874 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 4.7355 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 3.6025 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 3.4899 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 2.5996 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 4.1919 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 2.8386 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5076 0.8514 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 -0.3047 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 1.0820 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 1.6374 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 1.9861 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -0.9006 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -0.9964 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 0.5063 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 -1.1290 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 -1.1204 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -4.6119 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -3.2294 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -3.5487 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -4.7095 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -3.4595 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -3.2803 3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -4.7163 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 2 0 0 0 0 10 21 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 10157484 > 0.8 > 1 18 14 16 10 12 19 3 15 4 9 11 8 7 17 2 6 13 5 > 31 1 -0.36 10 -0.14 14 0.08 15 0.09 16 0.28 17 0.54 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.09 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 -0.15 28 0.14 29 0.14 3 -0.57 4 -0.36 45 0.37 46 0.15 47 0.15 5 -0.43 51 0.15 52 0.15 53 0.15 6 0.3 7 -0.14 8 0.14 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 4 6 11 12 13 hydrophobe 6 1 7 8 9 14 16 rings 6 22 23 24 25 26 27 rings 6 7 10 14 15 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009AFDAC00000001 > 103.301 > 40.626 > 10090160 65 18267862959556310873 1100329 8 18268419312951070830 11421498 54 17775014457460057984 114674 6 18040436568394371874 11578080 2 17605271774796105629 11991303 11 17607821796439344124 12107183 9 17838628760327969929 12156800 1 16889535086070785726 12160290 23 17544472420108002236 12553582 1 18197212551496903686 12788726 201 17326911577467500666 13140716 1 18337387274782636800 13533116 47 18409172108638459361 13583140 156 18410584981012053713 14844126 61 16892852926763855858 14848160 33 18190172399903240523 14955137 171 18201163148742280702 15142526 21 17840298153343239801 15250474 111 18201993361778845079 17138139 8 17481967339826158103 17818456 19 17628650652358022273 17974551 9 15333482693578608531 1813 80 18195530289989871059 18681886 176 17703791435670787004 19319366 153 18129655447376848173 20511986 3 17917138503298767125 20645477 70 18409449193552120205 20775530 9 16376637766241241738 21049683 118 17768504420910941744 21197605 99 18121507014291808939 21421861 104 18271252629587446043 2255824 54 18412267250665759580 23558518 356 17330825233241040860 23559900 14 16843906169783361989 238 59 18336272313967573698 3178227 256 18333732442482152216 345986 75 18199743661750467969 4340502 62 18269271442382911109 460360 51 18264773147583652541 5312544 6 18342459291735418541 59755656 520 18125152990675573956 613672 6 17688002250801120927 6287921 2 17845372142076420087 6823239 73 17844541997627451030 7097593 13 18057051202770848817 7399639 24 18116134718457210269 86090 222 17532400645691937227 8988823 20 18408319965546672855 > 569.24 10.17 4.8 1.94 16.65 1.5 0.14 -0.57 1.78 -7.86 0.57 -0.25 1.34 -1.63 > 1221.999 > 316.2 > 2 5 10 $$$$