40430701 -OEChem-04232419043D 66 70 0 1 0 0 0 0 0999 V2000 -3.6731 -0.4161 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -1.9317 1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 3.2654 -0.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4166 -1.8383 -2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 2.4159 -2.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 1.0287 1.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.5192 0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0953 2.0515 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 1.5575 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 2.5600 2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 2.0499 3.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.0888 3.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 -0.3842 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -0.1160 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 -0.0381 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -1.6102 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -0.9272 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 -2.4990 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -2.1654 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 1.0710 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 0.0396 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -0.8506 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 0.7912 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -3.7266 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 -3.0361 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 -0.5394 -2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -1.4297 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 2.2669 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -1.2741 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 1.5184 -2.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -4.5915 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 -4.2478 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 4.5122 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2685 -2.5761 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 5.4618 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 1.3979 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 2.9021 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 1.6806 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 0.7977 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 2.3833 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 3.3538 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 1.7465 3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 1.2002 4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 2.4814 3.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 3.3502 4.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 4.0069 3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 0.6062 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -0.9336 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -4.0460 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6438 -2.7810 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 -0.4152 -3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 -1.9718 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -2.8927 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 1.3305 -3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2609 1.2056 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 2.5970 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -5.5365 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 -4.9263 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 4.3429 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 4.9349 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -2.9578 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 -3.4458 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7039 -1.9339 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 5.6212 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 5.0423 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 6.4278 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 53 1 0 0 0 0 3 28 1 0 0 0 0 3 33 1 0 0 0 0 4 29 1 0 0 0 0 4 34 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 23 2 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 49 1 0 0 0 0 25 32 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 40430701 > 1 > 1 9 8 14 2 12 7 4 10 3 13 11 5 16 6 17 15 > 37 1 -0.28 13 -0.14 14 -0.14 16 0.08 17 0.14 2 -0.53 20 -0.09 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.08 3 -0.43 30 0.18 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.45 57 0.15 58 0.15 6 -0.81 7 0.56 8 0.27 9 0.27 > 8.2 > 10 1 1 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 15 17 20 23 rings 6 13 15 16 17 18 19 rings 6 14 21 22 26 27 29 rings 6 18 19 24 25 31 32 rings 6 6 8 9 10 11 12 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0268EC6D00000001 > 104.4965 > 50.87 > 10165383 225 18189907418191296631 10190108 129 18121508956192026465 10369192 42 17407960350306153368 11578080 2 18267876166485644945 11582403 64 16687306159875139561 13140716 1 17829288508050440251 133893 2 16772664601950819330 14713325 29 17606705542269275896 14856354 85 17178499841669779928 15297060 5 18044653101504073061 15324884 4 18196635501144692199 17909252 39 17395035565425292863 17974551 9 17988376965468710025 19319366 153 17547570379760468661 20775438 99 17472113551437470559 21304303 282 17480867424850861048 22149856 69 17465907534781002125 22182313 1 18194388120889589287 23419403 2 18129381686166799243 23559900 14 18048602813480225987 244849 19 18129089186030177723 57527306 92 16556782937290035985 59755656 520 17552099307157584712 70251023 43 17199342046377876917 9658208 31 18335685158180118463 > 685.96 7.82 6.37 3.29 6.56 3.29 1.72 -9.75 -4.92 -3.05 1.86 1.31 2.78 5.6 > 1510.022 > 372 > 2 5 10 $$$$