56951849 -OEChem-05122415333D 54 58 0 0 0 0 0 0 0999 V2000 1.5565 2.6304 0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 -1.8076 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 0.5892 -0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 0.9408 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 -1.8187 -1.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.8717 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 0.4920 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 0.3603 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 1.3368 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 0.4243 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 1.1105 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -0.6951 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.6071 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 1.5245 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 -0.7904 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 0.3675 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 0.2369 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8592 2.1543 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 2.6200 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 0.3009 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4350 0.4069 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2430 2.3244 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -2.6252 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 2.5513 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 1.3932 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0309 1.4507 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -2.7511 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -3.3044 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -3.5562 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -4.1095 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -4.2354 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 1.9536 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 0.4038 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -0.5478 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 0.8314 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 -0.7329 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 0.6308 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 2.3990 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 1.1974 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -0.5951 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 2.8611 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -2.2478 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 3.5347 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 -0.5913 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -0.2752 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7072 3.1390 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 3.4015 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 1.3402 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1084 1.5832 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 -2.2401 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 -3.2133 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 -3.6554 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -4.6378 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -4.8620 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 56951849 > 0.8 > 1 20 2 21 8 3 23 4 7 5 18 25 10 6 17 11 14 22 13 9 15 12 16 24 19 > 46 1 -0.57 10 0.11 11 0.1 12 0.11 13 0.47 14 0.09 15 0.47 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.15 4 -0.84 40 0.15 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.37 7 0.37 8 0.37 9 0.37 > 5.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 10 12 13 14 15 16 rings 6 11 17 18 21 22 26 rings 6 14 16 19 20 24 25 rings 6 23 27 28 29 30 31 rings 6 3 4 6 7 8 9 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0365042900000001 > 129.0324 > 55.848 > 10190206 1 18193543678763654015 10411042 1 17695070999094279670 10675989 125 17831577575174248121 1100329 8 18264479608249847370 11007060 377 18270674393919459529 11421498 54 17202487693515486539 11578080 2 16843868983882913546 11991303 11 18335423525086976959 12422481 6 17905926830227271123 12597179 24 18411983580538689619 12730499 353 18335145233271895449 12788726 201 17831565836622271242 13140716 1 18341607183863298016 13150687 139 18342179938214511878 13540713 4 18127984194883773918 13692114 37 18129928096154191215 14068700 686 18263362487045200365 14725015 67 18192708939369681674 14955137 171 17831569886645237986 15338160 23 17976538635262474412 15664445 248 17695351373978814727 15927050 60 18410569608675664010 16728300 4 17172619404502469506 20197701 30 18409451379912078371 20642791 13 18193271029929133030 21033648 29 18337659897584759544 21049683 118 18195500749225668818 21197605 99 18341057423401696823 21304304 249 18339358549314084706 21521721 280 18342181050969451705 22182313 1 17986974023302395662 22224240 67 18408602570015438061 23516275 137 17274282573384951415 23558518 356 17974565007415794212 23559900 14 18408602544473020305 335352 9 18272092682963849900 350125 39 17765154261006082872 38695281 34 18409446964780403451 4058900 60 18338242561326844881 4258327 124 17970361510302710884 4340502 62 18411140225150158597 437795 51 18201721764968082081 4403749 210 18262231239840276497 469060 322 17168132503376071399 5104073 3 18194666293954270008 5171179 24 17270028776795364289 57527293 21 17750500958158587364 59755656 520 18409721889462515430 6086070 43 16845009139118020554 6669772 16 18410573959809616838 7399639 24 18114738218868356197 9658208 31 18336554884235057622 9777508 108 18267019646943379547 > 611.28 14.41 4.7 1.22 7.54 6.21 0.04 -15.38 0.89 0.91 0.72 0.3 0.49 1.77 > 1356.5 > 322.8 > 2 5 10 $$$$