52108762 -OEChem-04252400463D 52 55 0 0 0 0 0 0 0999 V2000 4.3142 1.1413 -1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -0.3440 0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -0.3023 0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 0.9076 0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -1.4611 -0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1282 2.1160 0.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 0.8365 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -1.5027 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 0.9196 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -1.5459 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 -0.3643 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -0.2820 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 0.3794 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -1.1375 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 0.8833 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -1.4499 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 -0.2661 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 0.3499 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1506 -1.1672 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 -0.4234 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 -2.6210 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6031 -0.2663 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 3.3359 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -2.6294 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2860 -1.4508 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 1.8674 -2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 4.4769 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 1.7613 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 0.7881 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 -2.4385 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -1.4537 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 1.8016 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 1.0706 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 -2.4129 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -1.7001 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -1.7159 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9582 0.9003 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -1.7661 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 -0.4466 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 2.0467 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 -3.5568 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1995 0.6325 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 3.5669 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 3.2550 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 -3.5584 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3700 -1.4551 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 2.6144 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 1.1975 -2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 2.4162 -3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 5.4178 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1201 4.3010 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 4.5949 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 4 15 2 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 52108762 > 0.8 > 1 41 39 36 21 45 12 29 43 47 44 11 28 15 26 32 48 33 61 24 58 22 52 13 62 57 8 63 2 16 35 54 20 53 6 17 34 23 30 3 60 5 50 42 49 31 38 4 14 55 40 18 25 59 27 56 46 7 9 37 51 19 10 > 34 1 -0.36 10 0.37 11 0.1 12 0.72 13 0.08 14 -0.15 15 0.41 16 0.31 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 -0.15 25 -0.15 26 0.28 3 -0.84 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.15 42 0.15 45 0.15 46 0.15 5 -0.62 6 -0.87 7 0.37 8 0.37 9 0.37 > 6.2 > 8 1 1 acceptor 1 2 cation 1 6 donor 4 3 4 5 12 cation 6 11 13 14 18 19 20 rings 6 16 17 21 22 24 25 rings 6 2 3 7 8 9 10 rings 6 4 5 12 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031B1DDA00000001 > 118.7306 > 40.629 > 10050765 1 18197497329045450059 10299344 5 18261109698845379771 10411042 1 18197492043127456559 10595046 47 18408040728063202906 10912923 1 18187082845470013304 11101153 10 18336547230398088325 11315181 36 18334573560028821363 11524674 6 16343703278943242487 11963148 33 18270953648204218790 12107183 9 17832418696467369531 12166972 35 17895191146826490900 12236239 1 18261107487121637290 12390115 104 17987810588258077833 12616971 3 17967820405744268016 12788726 201 18410287009144957563 13073987 5 18411411817982017384 13631057 29 18342733036087871363 13782708 43 17346597538320301311 14068700 675 18339637958084368069 14251764 18 18187079577469548714 14347332 77 18341047505973336237 14556957 393 18410290342060782629 14856354 85 18341334491551941103 15183329 4 17967253109473659166 15250474 111 18334571352215781962 15289351 153 18264211478359277540 15419008 42 17700698350489912004 15419008 47 17489863851768793136 15513586 35 18044685158834735825 1577012 14 18261116253587686452 16990350 14 16903574273073418585 16992828 155 17751357279589481037 17844677 252 18343865545559122576 17857418 61 18334853939578108802 18681886 176 18340760554760485490 18927931 339 18273212032676443807 19427546 20 18410291390111786725 20612939 158 17603867836403086734 21033648 29 16629946764046463539 21033650 10 18195555656172093108 21130935 74 18339351969445689578 21236236 1 18411697660639871873 21267235 1 18339643460201640275 21315763 129 18342174475290346104 21796203 349 17832172750552687195 2303208 19 16917076563729589942 23081809 10 18113903745551151480 23522609 53 18191894338302673533 23559900 14 18196080256779370257 23569943 247 16734652084392942938 24771293 8 18260267456998337500 249057 25 18187367631956517804 25147074 1 18260271840877889572 3004659 81 18333731330286166830 335352 9 18341324562283163895 34797466 226 17346322647992184912 350125 39 18412260645127176385 3633792 109 17531235163493087647 397830 11 16414055590412578890 4015057 19 17458632258431444848 4073 2 16878510162741200794 4325135 7 18334856129863925238 4340502 62 15339120161152368166 497634 4 18259981574503648381 504579 68 18041006163231782334 5104073 3 18186519895764843728 5969126 39 18130773582858474229 6327066 14 18048875200733614213 6700243 42 17844276048962745173 > 524.87 18.56 3.33 1.18 11.9 3.7 -0.43 -2.26 -1 -7.44 0.41 2.16 0.41 -3.79 > 1136.933 > 286.1 > 2 5 10 $$$$