70387951 -OEChem-04252416543D 43 44 0 1 0 0 0 0 0999 V2000 -2.1619 -0.8487 -1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 0.4372 -0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -0.0489 1.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 1.0322 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 0.5667 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 1.1836 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -0.6390 1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 -0.0190 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -0.3955 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 0.1015 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 -0.3143 -1.1941 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9774 -0.2369 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 0.1337 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -1.3730 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 0.9932 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 1.0332 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -1.2270 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 -2.7149 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4895 2.3360 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 2.0244 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 0.3254 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 1.3949 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 2.0720 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 1.3649 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 -0.8565 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -1.5260 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 -0.8844 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 0.2224 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4913 0.4076 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5993 -1.2947 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 1.2644 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -1.3468 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -0.0213 -3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6678 -0.4319 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 1.1990 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 1.8997 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 -2.0740 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -2.7163 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 -3.0223 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -3.4819 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 3.0488 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 2.2109 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 2.7541 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 16 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 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 2 0 0 0 0 12 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 70387951 > 0.8 > 6 37 44 48 20 49 23 39 13 45 41 36 16 3 4 40 25 42 47 33 32 27 17 34 46 30 9 8 15 10 18 24 14 12 1 11 43 26 29 31 28 38 35 2 7 5 19 22 21 50 > 16 1 -0.57 10 0.57 11 0.44 12 -0.14 14 -0.14 15 -0.15 16 0.17 17 0.16 18 0.14 19 0.14 2 -0.73 3 -0.62 31 0.37 36 0.15 37 0.15 4 0.06 > 5.2 > 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 3 12 14 15 16 17 rings 6 4 5 6 7 8 9 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 043208EF00000006 > 35.7412 > 25.372 > 10366900 7 18261965076026155480 10498660 4 14907901531306754027 10670039 82 16343436045983022544 11045977 3 18187081754426961976 11370993 70 18260830393027542843 114674 6 17896324610134526842 12173636 292 13757795846462684185 12346177 29 16515682234955147159 12363563 72 15864076463714636173 12390115 104 17905048402647509184 12507560 40 18333731290887526397 12553582 1 14851894616485106377 12596602 18 18060142072096610555 12892183 10 18334012774427875821 13224815 77 16200149855235097265 13533116 47 18263087626359842651 13583140 156 18410288104034374997 13631057 29 17842544421560625855 13675066 3 18114179709741884757 14115302 16 12757157878437874705 14178342 30 16950842497020024945 14251764 30 17839474289007441142 14251764 38 18056478353134718361 14252887 29 17749108859655391898 14289901 80 18343014463329052011 14341114 328 18059856194271759323 14386348 63 17168144503202959322 15210252 30 14764349349167087986 15375358 24 17748824103323693099 15880784 105 18413390938690883763 17349148 13 17458351853233477875 1798214 20 11746934282981811120 18186145 218 11312052132554462583 18222031 100 16515405161998200550 19862831 5 10592044643892098319 20369508 70 14562817680683087180 204376 136 18271806856072145886 20626108 58 16153997957574910505 20715895 44 17555174641112857953 21065199 12 18260828168102367273 21250096 35 14417845947416741128 21503847 285 18131638881023806616 21756936 100 17984416610754019824 22646028 28 15647058178691938417 22854114 59 18408884035895669016 23048698 100 18201998802626377731 23402655 69 10087637117697707586 23557571 272 16805597010985430702 23559900 14 17822300028443067503 251288 83 17240484732301762408 2637199 183 16558756745276485992 26918003 58 17967527952303556793 2838139 119 14546732994802032754 3004659 81 13695587732851093594 38570 142 18057617653924859216 46194498 28 11815604315953930440 474 4 18342172332165007952 5104073 3 18261673675570188225 5161694 15 10447929464211128097 5281201 14 11312053261914583730 5902787 121 15647063671976325948 7808743 9 15481807117614144738 960060 61 11963395158395323731 9841814 1 15430045361315920996 9882013 296 17918278640747317873 > 375.18 10.6 1.84 1.7 4.5 0.5 -0.58 -1.61 4.59 -2.26 0.28 0.42 -0.08 0.76 > 773.813 > 213.4 > 2 5 10 $$$$