51035288 -OEChem-04262411393D 42 44 0 0 0 0 0 0 0999 V2000 4.2350 0.8162 1.2456 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 2.1617 0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 0.2664 2.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -0.2550 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 2.0554 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4614 -1.6171 0.4201 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.5513 -2.1283 1.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -0.2664 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 -2.0953 -2.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 0.3760 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2209 -1.4119 0.5721 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3516 -1.6749 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 0.2185 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 -2.5662 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 -0.7161 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 0.6855 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 1.5424 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -0.2741 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 1.4393 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -0.3770 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 0.4795 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 1.1419 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 0.7712 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 1.2893 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 -0.3938 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 0.5328 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 -2.0317 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -1.7502 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 0.2526 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 1.2234 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 -2.5991 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 -3.5902 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 -0.3863 -3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -0.6708 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -2.6968 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 2.2952 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -0.9527 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 2.1372 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 -1.1299 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -0.3504 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 2.1094 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0296 0.6531 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 22 2 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 40 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 26 42 1 0 0 0 0 M CHG 2 6 -1 11 1 M END > 51035288 > 0.8 > 1 31 32 17 11 35 33 14 15 12 23 29 21 7 36 24 26 20 8 34 9 30 4 16 10 19 25 28 5 6 27 13 2 22 3 18 > 34 1 1.45 10 -0.55 11 0.96 12 0.36 13 0.36 14 0.27 15 0.27 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.12 22 0.71 23 0.05 24 -0.15 25 0.22 26 -0.15 3 -0.65 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.9 > 7.2 > 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 cation 1 9 donor 5 4 23 24 25 26 rings 6 16 17 18 19 20 21 rings 6 8 9 12 13 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030ABC9800000001 > 43.1536 > 66.083 > 10554248 39 14692568801968603833 10670039 82 16733830753680925676 11505856 67 11607108341986213714 11961588 58 16515698757673229234 12730499 353 18272365417360450680 12778500 126 11599729424736056030 13533116 47 17060618897947395026 13782708 43 18202842154358232487 13914758 101 16271921559771911497 13955234 65 17703217512545631304 14251764 30 18273216417647771831 14528608 73 16515688823013038252 14767858 380 16732706064474655959 15183329 4 17313106349844986383 15301273 46 18343302566289463871 15352257 5 18202284732012371079 15510800 12 18059301938155942294 15799311 1 17203327857500450871 17844677 252 18202279182413497057 17909252 39 18268425738064234818 18335252 114 14201120107513897734 18335252 98 18410013281566308504 20645477 70 18060697269960804452 21150785 3 17603591849935780860 21196832 93 15720537519244068419 21267235 1 17894630392592725017 21315759 148 18343299279816952657 21344244 181 18342184366257787018 21421861 104 15482671265271606324 21641784 216 16805885069999924372 22033318 11 16270830912450285683 220451 1 16702017625344006133 22061861 79 18273493451106078719 2303208 19 18412826884904064567 23081809 10 16153702099074790681 23522609 53 17023759887929888813 239999 70 18410003343681944208 249057 25 16009020636640807708 25122255 55 18411423921094680523 2838139 119 14273458063308801446 3004659 81 16878495736161941672 328310 630 14345792709145344327 33382 64 17846501413500226574 3472631 163 15936991712010351118 34797466 226 18336828683794142536 3663271 9 15482381049667085815 3680242 22 16200432429760392334 4073 2 15840123710272430522 4340502 62 17346020261062160504 46194498 28 18410292510971910716 484989 97 18336276669429337330 504579 68 15936408922806651003 5104073 3 17131834226917482416 513202 73 17131558232793963529 513532 50 17894352190265387604 > 483.78 18.48 2.14 1.9 19.88 0.8 -0.08 9.37 -3.04 -1.31 -0.24 -2.08 0.22 3.77 > 1020.283 > 271.9 > 2 5 10 $$$$