10929900 -OEChem-04242407433D 66 71 0 1 0 0 0 0 0999 V2000 1.2898 -3.3858 0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.9765 2.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -2.2100 2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 0.9109 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 -0.4687 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.1548 -0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 2.7871 -0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -1.7628 -5.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 2.9069 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 0.7773 0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 -1.4729 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -2.1224 0.9148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -3.3793 -0.5207 N 0 0 2 0 0 0 0 0 0 0 0 0 2.6896 -1.3955 0.7506 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3619 -2.0469 -0.4061 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4193 -2.0097 1.3136 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7413 -3.2866 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -1.2801 0.8956 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2519 -1.5573 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 -2.6106 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -1.5001 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.2125 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 -0.8207 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -2.8693 -2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -1.0945 -2.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -2.1123 -3.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 -1.6798 2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -2.3961 -4.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 2.2706 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -0.3053 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 4.1748 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9782 0.4189 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 4.7274 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 5.0076 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9596 0.0659 2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1814 0.4135 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 6.1127 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 6.3929 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 6.9453 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 -0.2926 3.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3659 0.0550 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3471 -0.2981 2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -0.3347 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -1.4531 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 -4.1737 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -3.2717 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -1.7368 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 0.5915 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 0.3860 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -2.0339 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -3.6792 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -0.5079 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7004 -1.6524 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8338 -0.6809 3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 -2.3397 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -3.2208 -5.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 4.0837 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 4.5830 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 0.0684 3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 0.6879 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 6.5429 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 7.0414 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 8.0239 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1295 -0.5676 4.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3027 0.0508 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2694 -0.5772 2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 50 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 0 0 0 0 6 23 1 0 0 0 0 6 30 1 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 30 1 0 0 0 0 10 32 1 0 0 0 0 11 30 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 28 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 28 56 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 33 57 1 0 0 0 0 34 38 2 0 0 0 0 34 58 1 0 0 0 0 35 40 1 0 0 0 0 35 59 1 0 0 0 0 36 41 2 0 0 0 0 36 60 1 0 0 0 0 37 39 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 40 42 2 0 0 0 0 40 64 1 0 0 0 0 41 42 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 M END > 10929900 > 1.2 > 1 38 11 16 30 3 12 37 34 17 33 22 39 32 27 2 7 26 19 24 31 21 10 14 6 36 20 35 23 40 25 29 4 13 28 18 41 9 5 15 8 > 58 1 -0.26 10 -0.23 11 -0.57 12 -0.36 13 -0.49 14 -0.05 15 -0.05 16 0.65 17 0.46 18 0.14 19 -0.14 2 -0.68 20 0.1 21 0.78 22 0.28 23 0.08 24 -0.15 25 -0.15 26 0.09 27 0.28 28 0.42 29 0.87 3 -0.43 30 0.87 31 0.08 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.43 40 -0.15 41 -0.15 42 -0.15 43 0.1 44 0.1 5 -0.57 50 0.4 51 0.15 52 0.15 56 0.06 57 0.15 58 0.15 59 0.15 6 -0.23 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.23 8 -0.57 9 -0.57 > 12.8 > 9 1 2 acceptor 1 2 donor 1 5 acceptor 1 8 acceptor 6 1 13 16 18 19 20 rings 6 19 20 23 24 25 26 rings 6 31 33 34 37 38 39 rings 6 32 35 36 40 41 42 rings 7 1 12 13 14 15 16 17 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 00A6C6EC00000001 > 161.7805 > 46.283 > 11049842 53 17274560796453545269 11445158 3 18412823599381158621 11607047 403 17467657209150095883 12058002 1 17628113076849826539 12660671 118 18268732609124869333 12741549 16 17458622263857755732 13636023 51 16878238557298220094 15324884 4 16906915719343751902 18365409 1 16916486147914362295 19319366 153 18124044682902320641 21716022 299 15047840705759446125 23559900 14 16154294809521114619 25019877 29 17060053696930217510 57527306 92 18269576991199786902 6609424 69 18339083666321214404 9896288 288 17613426754219510330 > 789.82 12.69 8.33 3.87 17.7 21.86 4.33 -2.97 -16.07 -14.11 4.37 2.41 -4.5 -4.27 > 1739.011 > 416.1 > 2 5 10 $$$$