69230030 -OEChem-04192421303D 45 49 0 0 0 0 0 0 0999 V2000 -3.8715 -2.7617 -0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9757 -1.1012 0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 2.5502 0.6788 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 2.3040 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -0.2803 -2.5562 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 1.0063 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 0.4216 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 2.3671 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 1.2528 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 1.0007 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 0.3214 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 0.3249 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3608 -0.9353 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -0.3183 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 3.0791 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 0.7139 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 2.9564 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -1.4513 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -0.6238 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -0.9504 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 0.3140 -2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -0.3519 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 -1.6011 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 -0.8959 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -1.0017 2.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -1.6248 2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 -3.6940 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7642 -1.0208 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -0.7323 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -1.6127 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 1.3522 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 4.1331 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 4.0056 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 0.7977 -2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 0.1214 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5930 -2.0926 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0175 -1.3622 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -1.0210 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0019 -2.1295 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 -3.6876 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 -3.4629 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -4.6928 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7488 -1.4455 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 -1.5963 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8915 0.0225 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 27 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 9 1 0 0 0 0 3 15 2 0 0 0 0 4 10 2 0 0 0 0 4 17 1 0 0 0 0 5 21 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 15 1 0 0 0 0 8 17 2 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 14 22 2 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 34 1 0 0 0 0 22 25 1 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 69230030 > 0.8 > 1 5 6 7 3 4 2 > 33 1 -0.36 10 0.31 11 -0.15 13 -0.15 15 0.16 16 -0.15 17 0.16 18 0.08 19 0.08 2 -0.36 21 0.16 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.15 3 -0.62 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 -0.62 5 -0.62 9 0.31 > 3 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 14 20 22 23 25 26 rings 6 3 6 7 8 9 15 rings 6 4 6 8 10 11 17 rings 6 5 12 14 20 21 24 rings 6 7 9 13 16 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04205DCE00000001 > 120.9656 > 50.837 > 10462674 125 13969986441492955638 10622 236 17315618622409225618 10928967 22 18262244429263265755 11370993 144 16343427189533221040 11545043 162 17703513173440377080 11796584 16 18334017228314457559 12236239 1 17968383342876019564 12342043 65 17059512720535729164 12422481 6 17275109457187903119 12553582 1 18411986857936028255 12788726 201 18335148556969966873 13140716 1 18271810163545435393 13782708 43 17274824593366061902 13911987 19 15505234377924077230 14178342 30 18198904708466180592 14480069 147 17385735719926006155 14508693 111 18261386802030661098 14705955 166 17203325551097699731 14747281 78 14058104331965071611 15001296 14 18260826059167995106 15183329 4 16732976493096135967 15188451 53 18337378362519847250 15250474 111 18260830380095271690 15320294 125 18115579349131654402 17138139 8 17968659444701340234 17349148 13 18114466669412970218 17492 89 18124034800219144575 17857418 61 18334573546806497635 1813 80 18260267455816767284 18222031 100 18273218616228097821 18681886 176 18342472430700111500 20028762 73 18273210915373446007 20511986 3 17967529035231615804 21033648 29 16916779626802100368 21065201 7 18129105520207457996 21315763 87 16702302377681418431 22061861 79 15647054845934791506 23366157 5 18118406378226253421 23522609 53 17971507072338057261 23557571 272 17988084391927065336 23559900 14 18268710683432529457 23569914 152 14421462138260902811 25222932 49 17978510068111334254 3004659 81 18334581252019778350 312425 54 16702308944892232799 335352 9 18341337734700337093 3383291 50 18272931661744334975 3411729 13 18127967714915703816 3882209 13 17052984069113847863 4098825 35 16371001863669457389 463206 1 18187643630396570675 50009960 94 17976511108337474963 5104073 3 18201448033923161553 559249 180 18261386699014242145 59682541 52 15936402325678699507 602551 16 18271526390966429888 613672 6 18272087231764225335 6823239 73 18059866064818891772 7970288 3 18409165485324888626 86090 222 16701203922504815438 8863177 126 17899430950253897499 960060 61 17313105267444590958 9658208 31 17269212565559076000 > 549.55 14.6 3.22 1.67 3.04 0.27 0.18 -11.08 0.24 3.5 -0.85 -3.5 -0.5 -1.65 > 1250.941 > 284.7 > 2 5 10 $$$$