68056997 -OEChem-04232416013D 49 52 0 1 0 0 0 0 0999 V2000 -9.2125 -1.6277 -0.1224 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0755 -2.4930 1.5166 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.8162 -0.4602 1.6687 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 1.5890 2.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 1.3654 0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9171 -1.4646 0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4621 -2.2434 -1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -0.2427 -0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 1.8210 -1.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 0.9482 0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 0.5741 -1.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 -0.0311 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.2356 0.5579 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6986 -0.9315 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 1.7847 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 3.6892 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 0.2168 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 -1.4322 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -0.0842 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 1.0945 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 -2.2408 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -1.0687 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 1.3561 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6455 -1.2498 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 0.9847 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 1.4132 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 0.0941 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6974 -0.2219 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9889 -0.8393 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 -0.6968 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 -0.4958 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2416 -1.3427 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 2.1737 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 0.9565 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 3.8282 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 4.3568 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 4.0108 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 0.2961 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -2.7777 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -1.4127 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 1.3220 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5857 -1.8063 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0313 -1.6032 2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8499 -0.1806 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 1.4479 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 0.6079 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 -0.1090 -2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7080 -0.9501 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 -0.5855 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 20 2 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 17 2 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 26 2 0 0 0 0 10 23 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 11 27 1 0 0 0 0 11 46 1 0 0 0 0 12 27 2 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 23 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 68056997 > 1.2 > 1 50 20 52 17 29 45 54 32 41 8 5 11 25 44 46 28 19 34 43 39 48 16 22 15 49 3 21 35 2 13 4 33 37 24 7 6 47 26 42 18 53 30 51 14 38 9 12 23 31 36 40 10 27 > 41 1 -0.34 10 -0.62 11 -0.6 12 -0.62 13 0.44 14 -0.15 15 0.17 17 0.4 18 0.23 19 -0.15 2 -0.34 20 0.54 21 0.04 22 0.16 23 0.16 24 0.26 25 0.41 26 0.16 27 0.41 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 0.16 32 1.16 34 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.73 6 0.05 7 -0.57 8 -0.62 9 -0.62 > 7 > 12 1 11 donor 1 4 acceptor 1 5 donor 1 8 acceptor 1 9 acceptor 3 10 11 25 cation 3 11 12 27 cation 3 6 7 21 cation 5 6 7 14 18 21 rings 6 12 27 28 29 30 31 rings 6 8 14 17 18 19 22 rings 6 9 10 15 23 25 26 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 040E77A500000001 > 77.8223 > 61.398 > 10 15 12823294606639300528 10280341 67 13829310312291125227 10533779 47 17274838934436384503 10666366 153 18187076257581129253 10740516 88 18262249879830153651 11297010 23 12901543504442726560 11411753 29 18333724719541020141 11456790 92 16917352563013550987 11761917 87 18411991273489813827 11828532 37 18260555566860796050 12047536 79 13469864549799473404 12124843 1 14851886907636418070 131258 43 17749400294414239732 13150687 139 13045944565014504104 13533116 47 18059571442467734104 13627175 4 18187634834773150491 13668630 136 18186799188539302169 13673619 4 18333729113218281997 13685833 64 18272083886390792380 13782708 43 18334568088499163669 14347424 109 17418091061370650080 14359421 15 17894909582004205274 14931854 50 13695587724624974534 150020 25 12685101388428282937 15183329 4 14345791639012762941 15350500 55 10592044660982329054 15419008 145 17560809806214784857 15510794 2 18335132107625186901 15510800 12 18410580573974694302 16994733 274 9871749074888792949 17134984 74 17967810519251980994 1754911 235 13117998894819231519 17899979 19 8214142954526200639 1818759 1 18411985754108646014 19301679 30 18059582360358989936 195137 95 12319742444667528251 20105231 36 17167867487499457515 20156587 128 14418398954568059155 2026 5 18261390009844138683 21130935 74 17915454107429910655 21298829 104 11458423496884323110 21344244 181 18408603673690574194 21362857 166 16443332140923380794 21365058 113 17895194432725087693 21585481 151 18334017216226043347 21585482 310 18411140242361826038 21781051 124 17967255312185662522 21792965 184 17131846331132588272 22149856 69 17060337393486220746 22864921 267 15769787818832410006 23569917 315 18043819891588905203 23576562 1 12830073130490635711 24771293 8 11527947851060766523 255183 451 18186523228179982644 306946 40 12535353355819503763 3178227 256 17989204846195191534 3383291 50 18412261739822299034 3918712 181 8286192834744680582 3991529 202 17417265233939144143 404807 78 17749396983495360674 4403749 210 10015571831812008277 44249763 50 11600005462463828985 4461854 278 17489585671760336654 4516262 110 8070025571921905760 5283384 27 9511460026350969461 5372103 7 8430312433429766766 54039377 194 18342460306012443102 5470011 282 17748829609936003822 5719381 82 18186799167196568794 58083652 198 17346299510724306497 5937810 71 10809607209680142927 6058803 2 15909920751391254453 6201460 15 17615965509626468226 6204607 403 14834402611845614442 636775 72 11959744759408970107 636775 8 18186804660480748206 9962374 69 18129369548446822317 9980921 7 8574414427118292898 999808 66 18411134736472085431 > 591.01 31.53 2.66 1.72 16.74 1.28 0.05 -31.53 -7.79 -2.19 -0.19 0.25 -0.24 2.55 > 1296.711 > 321 > 2 5 10 $$$$