54715993 -OEChem-04262416223D 46 49 0 0 0 0 0 0 0999 V2000 -2.2639 -2.8431 0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 1.8477 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 0.4129 0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 -0.9163 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -1.2869 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 -0.4513 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 0.7111 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 -1.9310 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 1.5360 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -1.6937 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -1.4943 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -0.1929 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 -1.4293 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -1.8441 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 1.7787 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 2.3779 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -1.3507 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 -1.7792 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 0.0587 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 -0.1998 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -1.9866 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.8636 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 3.4626 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 3.7055 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 0.3033 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4704 0.0448 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 0.2964 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -2.9592 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -1.2807 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 -2.0095 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 1.1605 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 2.1968 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -2.0594 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 -0.3322 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 -1.5561 -3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.8919 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 0.0680 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -0.3936 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9629 -2.2593 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 3.0579 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 4.1172 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 4.5511 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -3.6146 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1071 0.4993 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 0.0397 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2610 0.4870 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 15 22 1 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 54715993 > 0.6 > 1 4 7 6 5 2 3 > 43 1 -0.53 10 0.08 11 -0.14 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.14 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 36 0.15 37 0.15 38 0.15 39 0.15 4 0.08 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 46 0.15 5 0.03 6 -0.01 7 0.62 8 -0.15 9 0.12 > 3 > 6 1 1 donor 1 2 acceptor 6 12 19 20 25 26 27 rings 6 3 4 6 7 8 10 rings 6 5 11 13 14 18 21 rings 6 9 15 16 22 23 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342E65900000001 > 111.8513 > 30.448 > 1100329 8 18408604772811798563 11578080 2 17896616156940479534 11582403 64 15048891001494185632 12035758 1 18337939135125257914 12166972 35 18273213067235736355 12236239 1 17846493726257755459 12403259 415 18040992935048761429 12422481 6 18122032499630090648 12553582 1 18337111155124183603 12616971 3 18131071528971376713 12633257 1 18413386527437645699 12741549 16 17273685469851176650 13140716 1 18337393837377120915 133893 2 18265357121254326984 13540713 4 18190470539574664547 13583140 156 16227425530733350409 13590594 115 18338241435934773553 13782708 43 17895203229519242379 14347329 18 15937798624474359861 14466204 15 18120372052024447217 14739800 52 17417803015036182241 14955137 171 17980230519934332185 15163728 17 17463427349067994644 15420108 30 17985530394467845568 15439362 3 18337389465248177692 15475509 8 17913230687979415327 1601671 61 18193842535493687921 17349148 13 18131915944705166067 17492 54 18263667155150563092 17844677 252 18408605843076007601 17980427 23 17986649623947845978 1813 80 18199475376422890606 18222031 100 18270678667195842614 18785283 64 18335707186165078513 20028762 73 18201712947438056399 20369508 70 18334012774470002218 20554085 129 11170491187689985622 20600515 1 18341620257195250690 20612939 158 18412542124541279069 20642791 105 17535735301302535564 20642791 13 17915461593093677744 20642791 239 17898604022998826108 20691752 17 17531518905547827146 20905425 154 18340215197488883236 21033648 144 18337944701371127527 21033648 29 17531234059723058757 22182313 1 17969480689323703949 23366157 5 18114743871034319290 23419403 2 17970601092310328140 23559900 14 18412825815262263002 23569914 2 15504595659967745943 23576562 1 18260550065202603119 24771293 8 18272922822262984744 24771750 20 17972901403610803780 25147074 1 18199741613119645439 3178227 256 18262812778528213147 3411729 13 18339639061864816816 350125 39 18337676313149932385 460360 51 18263086681351083859 495365 180 17916864741470994168 5104073 3 18337964480165277771 513532 50 17417816188280899516 57527293 21 17985515972095085258 57724786 102 18409174333279096553 5895379 119 16987181347654559657 7364860 26 18342741857755453384 7495541 125 17967825946136107107 81228 2 17910697375156818914 9841814 1 18335136471258881170 9971528 1 17988924427205610866 9981440 41 17833827557652102968 > 538.93 11.09 3.67 1.46 14.93 3.23 0.39 -2.36 -0.32 -5.67 0.13 -0.56 -0.19 0.21 > 1198.141 > 286.7 > 2 5 10 $$$$