54695647 -OEChem-05072405433D 43 46 0 0 0 0 0 0 0999 V2000 -2.3032 -2.8104 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 1.8372 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 0.3550 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -0.9900 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 -0.4549 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 0.6887 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 1.4564 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -1.9895 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -1.7143 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -1.3834 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -0.1797 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 1.5915 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 2.3849 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -2.2150 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -0.9227 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -0.0749 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -0.0242 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 2.6553 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 3.4486 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -2.5860 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -1.2936 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 0.1855 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4527 0.2362 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 3.5837 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 -2.1254 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1125 0.3410 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -3.0310 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 0.8852 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 2.2879 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -2.5784 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -0.2934 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 -0.1929 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 -0.1024 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 2.7620 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 4.1703 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -3.2320 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -0.9390 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9158 0.2673 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0059 0.3576 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 4.4119 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 -2.4147 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -3.6211 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1791 0.5438 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 24 2 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 26 2 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 M END > 54695647 > 0.6 > 1 2 3 4 > 43 1 -0.53 10 0.03 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.08 40 0.15 41 0.15 42 0.45 43 0.15 5 -0.01 6 0.62 7 0.12 8 -0.15 9 0.08 > 3 > 6 1 1 donor 1 2 acceptor 6 10 14 15 20 21 25 rings 6 11 16 17 22 23 26 rings 6 3 4 5 6 8 9 rings 6 7 12 13 18 19 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034296DF00000001 > 107.2752 > 30.448 > 10369192 42 12103261838179572434 1100329 8 18410011043820243330 11578080 2 16734985403845444744 12166972 35 18130504150205255083 12236239 1 17632570519122587919 12422481 6 18044629088547766096 12616971 3 18273214193144771991 12633257 1 18412262830959743791 12644460 14 18335430096476753408 12788726 201 17560257863603341977 13140716 1 18336829792159559739 13540713 5 18268984469969621479 13590594 115 18338802186854292361 13782708 43 17967541181721149083 13878862 14 18263624265433468229 14022347 108 18265341616522868498 140371 6 18270972236542132418 14170010 4 18412257333169216976 14466204 15 18120651327946195281 14739800 52 17417522639491926088 14955137 171 18339651035838031474 15081414 286 18269560437810745814 15131766 46 15192709236180549666 15238133 3 17417823807468201281 15420108 30 17983840453712268712 15475509 35 17022619771406340571 15475509 8 17842865246832088198 15927050 60 18052822739523738342 17349148 13 17989488494056160115 1813 80 18128544773308606518 18222031 100 18340765927875504598 18785283 64 18335143132420951516 192875 21 18202284676055788289 20612939 158 18410854365581544525 20642791 178 18044937012138390984 20691752 17 17096072718719841682 20739085 24 18262537922038368429 21033648 144 18337943606096496845 21033648 29 17700953484279332179 21033650 10 15697181598330568051 21859007 373 17678434421418299901 22182313 1 17822835533687641981 22393880 68 18127137600188036236 23366157 5 18042402594459342078 23559900 14 18341891909302336362 24771293 8 18130495380309135586 249057 25 17846781794025161513 25147074 1 18270111456677152935 3178227 256 18262810575136202131 335352 9 18410291380788720343 3411729 13 18261108642911081656 350125 39 18336266747695875685 5104073 3 18335993060043051363 513532 50 17561085847625218612 57724786 102 18334301980868328841 5895379 119 17273438104660808849 67856867 119 18201430424256384961 6823239 73 16877666772697642213 7364860 26 18412263978127286500 7471813 234 18202278065742787001 7495541 125 17603875481017917219 81228 2 18050579434997141410 9841814 1 18187920656198002034 9971528 1 18201997686146247590 9981440 41 17764578111953088272 > 518.35 11.36 3.77 1.2 13.45 2.36 -0.04 -2.29 -0.51 -6.33 0.2 0.03 0.2 -0.26 > 1155.139 > 274.3 > 2 5 10 $$$$