57801461 -OEChem-05112406063D 46 50 0 0 0 0 0 0 0999 V2000 1.6400 2.9147 0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -1.3641 0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 0.9628 0.8922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 2.3206 0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 1.3330 -0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -0.0028 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 0.6228 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 0.2140 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 -1.2649 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -2.0148 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 0.0467 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 0.7664 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 1.1206 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 2.1058 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 -1.9510 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 -3.4051 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -1.2409 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 1.0368 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 0.9567 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 1.7020 2.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 -3.3369 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -4.0628 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 -1.4297 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 -0.3414 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 0.8957 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 1.2520 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 0.9730 -2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 1.1909 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 1.8340 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -1.9543 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 3.2216 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5446 -1.4482 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 -3.9826 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 -2.1297 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 1.7955 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 1.1845 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 2.7224 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 1.7924 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -3.8501 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -5.1396 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -2.4303 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4209 -0.5162 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 0.7375 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 1.3581 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 0.8688 -3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 1.2598 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 30 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 26 1 0 0 0 0 5 28 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 29 1 0 0 0 0 13 19 2 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 57801461 > 0.6 > 1 10 12 3 2 9 11 4 6 8 5 7 > 43 1 -0.57 10 0.1 11 0.03 12 -0.15 13 0.12 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.6 20 0.37 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.16 29 0.15 3 -0.57 30 0.4 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 0.1 7 -0.01 8 0.07 9 0.03 > 2.4 > 11 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 4 donor 1 5 acceptor 5 4 7 11 13 14 rings 6 11 13 17 19 23 24 rings 6 2 6 8 9 10 12 rings 6 5 18 25 26 27 28 rings 6 9 10 15 16 21 22 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 0371FAF500000001 > 133.0624 > 55.935 > 10165383 225 18334576811656856661 105312 117 18114176415539067655 10693767 8 17987222335982643519 107951 10 17603590720454821843 10835480 77 18341890853378892952 11135609 187 18341046311571657193 11582403 64 17531794776288126979 11725454 13 17531238410493183305 11991303 11 18041286538454706639 12236239 1 17703789184770742473 12293681 160 18131345272743555441 12422481 6 17972063537480822219 12555020 224 18412826863202420334 12643181 29 18409732846963668198 12969540 114 18188196637800875197 13540713 4 18126845130448631464 13911987 19 18335697209605189053 14747281 78 17758390778568575853 14790565 3 18195820561202425280 15183329 4 18411136905483369092 15420108 30 16837146221323437792 17349148 13 17988927743062638968 19958102 18 18335695087553949231 20775438 99 17124473185985861501 21033648 144 18340764935759463836 21033648 29 18260816086317867453 21033650 10 17058681511130971384 21133410 127 17683796988477532813 21236236 1 18410575128241019127 21279426 13 18411142420316719126 21307412 95 18128838377795551878 21344244 246 18199746947300774631 21521239 73 18059280011893306095 21859007 373 18042384873456648644 22393880 68 18334850662686737178 23559900 14 18271523195495372944 23576562 1 18041571354936703340 244849 19 17415825032382898491 24771750 20 15448609894013638175 335352 9 18410859837507029726 340366 18 18186808010365452316 350125 39 18338245975857357379 3729539 64 18264483992719807627 4015057 19 17988357169363185896 404807 14 14973525710996237662 4058900 60 18116714007082805921 4214541 1 18339368560471239098 4409770 3 18339360898239631107 484989 97 18339923844114064203 5104073 3 18342463686083133538 513202 73 17897458400381309651 559249 180 18334856130502176826 59755656 520 18409729556554216479 6669772 16 18340208483843875671 70251023 43 17267200850744405087 9709674 26 18122632914382832602 > 550.43 13.31 3.68 1.25 7.9 3.83 0.18 -6 5.16 -1.73 -0.52 -1.87 -0.66 1.05 > 1243.153 > 287.9 > 2 5 10 $$$$