70318604 -OEChem-05052413133D 51 54 0 1 0 0 0 0 0999 V2000 -5.7976 1.4238 -0.6164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 1.2685 2.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 3.0009 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 2.3275 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -1.4368 -0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -3.0116 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -2.3002 0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -1.1018 0.8267 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7281 -1.9175 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 -0.4314 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.8572 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -0.3480 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -2.3750 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -1.7130 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 0.1245 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 0.2856 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 -0.6589 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 0.7422 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 0.8213 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.0133 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 0.6900 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 0.0146 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 1.6967 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -3.2293 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 1.3583 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9595 0.5982 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 3.2582 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 2.7835 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.3916 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -2.8592 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -2.1218 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 -1.2799 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 -0.0022 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -2.8468 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -2.1577 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -3.1147 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 0.0757 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 0.3653 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.9135 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.2316 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 -4.2640 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 1.1200 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8105 1.2232 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1636 0.1529 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 -0.1875 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 4.3458 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 2.8826 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 2.8841 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4045 3.5580 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 3.2152 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2156 1.9620 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 42 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 24 1 0 0 0 0 7 20 1 0 0 0 0 7 24 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 41 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 70318604 > 0.8 > 1 6 11 16 4 18 10 15 14 13 17 9 12 3 5 8 7 2 > 32 1 -0.36 10 -0.14 11 0.14 12 -0.14 14 0.41 15 -0.15 16 -0.15 18 0.08 19 0.08 2 -0.53 20 0.31 21 -0.15 22 -0.15 23 0.08 24 0.47 25 0.08 26 0.28 27 0.28 28 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.45 5 -0.84 6 -0.62 7 -0.62 8 0.51 9 0.37 > 4.8 > 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 5 6 14 cation 3 6 7 24 cation 6 10 12 15 16 18 19 rings 6 17 20 21 22 23 25 rings 6 5 8 9 10 11 12 rings 6 6 7 14 17 20 24 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0430FA0C00000001 > 130.5409 > 50.948 > 10411042 1 17906448823705093358 10688039 33 17969221127370221372 11045977 3 18041005012206959291 11640471 11 17918276471467307222 12236239 1 17917423182368085639 12422481 6 17982465793226072241 12633257 1 18041267829566103130 13140716 1 18334857238661988866 13402501 40 18114456795267891349 13583140 156 18334863805645703363 13782708 43 17458909223945936731 13878862 14 18190440719210222125 14790565 3 18119536694050495044 15081414 286 18409738352505274980 1601671 61 18261675995380178052 1813 80 17770507426339161662 20157964 124 18411134715108037831 20511986 3 17774702238859710220 20739085 24 18333734624473387396 21033648 144 18408879646697659815 21033648 29 17458343001495791781 21033650 10 15482404079334689203 21298829 104 18272088279794826473 22122407 14 18195818375565199361 23227448 37 18410292553636395799 23559900 14 18338238150569914682 23845131 108 18261671570820402699 335352 9 18411419506358774414 3459 110 18116444811196217899 38570 142 18270697445093236260 397830 11 18114757001271589723 4409770 3 14960856979255424711 474 4 18412823581794918579 5104073 3 18260551134069425346 57527293 21 16878215485393354014 57724786 102 18411147908989290200 6034566 193 18046070616773633356 9981440 41 17695041680781802056 > 537.81 12.69 3.54 1.38 9.08 0.14 -0.01 8.72 0.14 -5.16 -0.01 1.8 -0.26 -0.53 > 1177.864 > 289.6 > 2 5 10 $$$$