54238224 -OEChem-04232409373D 40 42 0 0 0 0 0 0 0999 V2000 -6.2173 0.8723 0.1457 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3466 1.1768 0.1761 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 2.0987 -1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3735 1.4399 1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5136 1.9794 -0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -0.3773 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 2.7001 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 1.2362 1.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 0.7649 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -2.0901 -0.2474 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -0.1580 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 -1.1345 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -1.7705 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.4919 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -0.8006 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 0.4776 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 1.1236 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 -2.4162 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -2.7307 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 1.4378 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -1.3196 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 0.2070 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 -1.6636 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -0.2122 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 -0.9003 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 0.5511 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 0.2478 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -1.5501 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 -3.1826 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -3.7298 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 2.4376 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -3.0688 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 -2.5235 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0664 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 -1.1761 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 1.4095 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 2.9101 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2859 1.7124 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5527 3.4085 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4961 1.6977 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 26 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 M END > 54238224 > 0.8 > 1 7 2 8 3 5 4 6 > 38 1 1.49 10 -0.6 13 0.1 14 -0.15 15 -0.15 16 -0.01 17 0.08 18 -0.15 19 -0.15 2 1.38 20 -0.15 21 0.1 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.5 39 0.5 4 -0.68 40 0.5 5 -0.65 6 -0.65 7 -0.77 8 -0.77 9 -0.7 > 4 > 14 1 10 cation 1 10 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 5 6 anion 4 2 7 8 9 anion 6 11 12 13 14 18 19 rings 6 11 12 15 16 17 20 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 033B9C1000000001 > 42.8232 > 71.171 > 10 15 17967816058957711752 10411042 1 17759526960474741083 106641 1 18334022701120391419 12035758 1 17968678059627054177 12236239 1 16805612438698153935 12403259 415 18262236595368875095 12596602 18 15936703613413165817 12730499 353 18271249335089801278 12838862 33 18262782034661807965 13402501 40 18412260640584386528 14849402 71 18201163230494957225 15183329 4 14764348211021372065 15510800 12 7997690956351016776 15519825 34 16154282748619776729 17980427 23 18187927343161759262 18608769 82 18340206388252678115 20281389 69 18260547801100494954 21033648 29 18129369553622530314 21307412 95 10087632715704837129 21315764 268 18260823757645519908 221357 26 17846217709583162864 22224240 67 18334016078012016091 23198884 109 16487258776449377403 23559900 14 18271519892106333561 24771293 8 18410013222122828637 2747138 104 18115045034478829345 34797466 226 17917436393244597903 3545911 37 18411700985092239030 4073 2 18334018323747766194 4093350 32 17274831220447663468 4340502 62 16370729201280122010 465052 167 8070020090747051242 5104073 3 17898011231538746803 5718773 13 9079126540073007204 5758199 1 18412549786884189683 59682541 35 18187659003149418833 59682541 52 16630538310809772972 5969126 39 18126278886477840511 7808743 9 18336540607805963634 > 496.7 19.14 2.58 1 6.69 0.4 -0.22 -13.04 -2.23 0.06 0.06 0.31 -0.27 1.08 > 1059.366 > 275.6 > 2 5 10 $$$$