162842878 -OEChem-12282219563D 51 54 0 1 0 0 0 0 0999 V2000 3.4908 0.1754 0.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -0.5274 -1.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 1.9659 -2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5478 2.2027 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 -0.2528 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 1.7956 2.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 -0.0588 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -4.2546 0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -3.9030 0.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3694 3.0272 -0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 1.6369 -1.0319 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5468 2.2806 0.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1440 0.1095 -0.9139 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2694 1.5810 0.7439 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8667 -0.4882 -0.3112 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7947 2.1149 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 -1.0731 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -0.3044 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 -2.3972 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -0.8630 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -2.1857 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -2.9587 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -2.7497 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -0.5846 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -1.8433 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 0.3633 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9037 0.6996 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 0.9228 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9705 1.5954 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6175 1.8187 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3273 2.1549 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 2.0273 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 3.3418 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 -0.3230 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 1.7298 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 -1.5176 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 1.6666 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 3.2047 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 2.9349 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3315 2.6772 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 -1.2220 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 2.1474 3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.7257 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 -3.0091 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 -2.2360 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -4.5336 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 0.2780 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 0.6696 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5192 1.8541 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 2.2470 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4761 3.3145 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M END > 162842878 > 0.8 > 1 82 77 61 49 110 112 79 52 55 64 87 99 24 101 83 54 73 69 62 114 115 42 78 15 11 104 88 9 93 28 44 48 57 36 31 102 39 86 85 105 103 35 60 113 46 19 56 94 107 75 53 109 89 95 70 34 45 63 12 21 71 96 40 37 68 50 108 65 32 111 76 97 90 27 13 20 16 8 23 3 43 47 91 18 58 33 74 29 17 26 98 2 6 5 7 14 67 81 22 25 72 84 10 92 4 80 30 41 51 106 59 38 66 100 > 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.09 22 0.08 23 0.47 24 0.05 25 -0.14 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 6 -0.68 7 -0.16 8 -0.53 9 -0.57 > 5.2 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 7 20 21 23 24 25 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > -1 > 09B4C8FE00000001 > 103.3287 > 91.432 > 10 15 17676781915708164821 10074138 170 17604158133485853691 10165383 225 18335141951600266532 105312 117 18337666511997035601 10674148 151 17023191505622786134 10675989 125 18272650126120702184 11059845 2 18192405646096394634 11595378 159 16298657309259330869 1200032 147 17458928001801164540 12107183 9 18187075127794103858 12124843 1 17988925574094365509 12390115 104 18339658826919190815 12403259 415 18341618164981772466 12422481 6 17313100834969789879 12596602 18 16298391262037430861 12623949 98 11963388505865502976 12769317 202 18343298132960327755 12778500 126 17895187763004119704 12925494 130 18409447003071333155 13402501 40 18272368689387116632 13540713 4 18265074499363703255 1361 4 10015591597024482252 13726171 33 18120104028959855616 13878862 14 18192413200632462645 13944108 23 17981609264998952249 13965767 371 17894903023330154542 14347329 18 18335703896536809800 14461889 52 17968110698868911331 144659 39 16878206590194584701 14790565 3 18334863856562435733 14848178 96 18413106152119976537 14931854 50 17988371368646508596 14950920 106 15213308555638663061 15183329 4 17560801005072660961 15238133 3 18340766031492361400 15274700 21 18269004240716903043 15790856 291 17988927769011966765 16067690 210 17313098619068390877 18608769 82 18339084899836541155 19246450 95 17098583865928464608 19301679 30 8358248286036402565 20691028 202 18408888408753307389 20715895 44 18410013217316008780 21033648 29 18339073895238622800 21049683 118 18263905748345888603 21223535 225 16988013691073692905 21279426 13 18201730565313827862 22122407 14 17910966738880111129 2260408 40 13262675864406180309 23559900 14 18341341020092115678 23845131 108 18334297544246467635 23929065 36 18124584547237519179 24893992 56 18413386519575334689 2748736 6 18409164398877277069 283562 15 18192425493104098747 2838139 119 18060417997727615645 3388396 114 13828997113446205210 3459 39 18259978284574640573 376196 1 18412826897388981934 4058900 60 18336555906373697915 4371632 12 16771806995866075625 437795 51 18272939315375017473 44317340 157 18130224861957793559 508706 21 18196368341167508227 5104073 3 18187644725834764194 5385378 56 18262519165562492607 6009941 240 18339921619463098776 6086070 43 17846494855090622234 6697151 62 17177970646254850015 7808743 9 18261395601911760583 9658208 31 18262816115259327039 9777508 108 18337954614135248899 9849439 229 18334577936800995143 9981440 41 18333735745069955715 > 579.27 15.83 4.1 1.49 9.36 3.14 0.22 -17.19 -1.73 1.53 1.01 -0.84 -1.03 1.54 > 1271.624 > 311 > 2 5 10 $$$$