1247875 -OEChem-03282420233D 52 55 0 1 0 0 0 0 0999 V2000 -2.0810 -3.0470 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 1.1071 -1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 0.0558 0.4757 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 2.2245 1.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 2.5414 3.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.4514 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -0.3913 1.2692 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9556 -1.2049 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -2.2919 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -3.7043 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 -3.8026 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -2.7918 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.8385 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 1.0493 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.0133 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 0.3533 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 -0.2224 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 0.6114 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 0.9507 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 0.0459 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 1.7801 2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 0.1461 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 0.9798 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 0.7472 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 1.2395 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 0.3347 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 0.9314 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6759 1.2405 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 1.7171 -3.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 -0.8454 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -2.1066 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 -2.2712 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -4.4209 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -3.9685 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -4.8056 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -3.6209 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 -0.6890 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 0.8002 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 2.3873 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 2.9256 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 1.1944 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 -0.4184 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 -0.0375 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 1.4420 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 1.7028 -2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 0.0885 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 0.3898 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 2.1213 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4107 1.4595 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7782 1.0342 -3.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 2.6723 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 1.9371 -3.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 21 3 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 1247875 > 0.8 > 1 > 38 1 -0.57 11 0.06 12 0.49 13 -0.07 14 0.2 15 -0.14 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.49 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.14 28 0.14 29 0.28 3 -0.3 37 0.15 38 0.15 39 0.4 4 -0.9 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 -0.12 7 0.42 8 -0.04 9 0.14 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 6 15 17 18 22 23 24 rings 6 16 19 20 25 26 27 rings 6 3 6 7 8 13 14 rings 6 6 8 9 10 11 12 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 10 > 00130A8300000001 > 97.9026 > 50.787 > 10165383 225 18337120029269870083 105312 117 18261111897915868270 11069576 57 17913193283315548111 11445158 3 17757595014926998977 11578080 2 18043548122678080921 117089 54 15624229135240519653 12107698 1 16951135108957788597 12293681 160 18202565072579028450 12788726 201 17202211711807449809 12895836 83 18187364384755474868 12895837 130 17460327774608519244 13103583 49 9871468789813098647 13140716 1 17914349110564578106 13149001 5 17986946551742010881 13257819 101 17749385957786297335 133893 2 18047766901016694914 13540713 4 17841427339173506632 13540713 5 17770791117022332394 13583140 156 17459771370142590840 13911987 19 18412831295413458429 13965767 371 12830031245980069093 14114206 34 17989208118707628737 14713325 29 17970075632636309827 15163728 17 17968942976909031797 15950262 2 16950565475872023812 17349148 13 18272654511360971154 17492 54 18271800216237361687 17980427 23 16805326604466801711 19958102 18 18268449987908296982 20511986 3 18188766271477789328 20715895 44 18115580444326417092 22122407 14 16589168176176048964 23559900 14 17534048689094339771 238 59 18198599126328660959 25147074 1 17842849823535833290 2838139 119 17531241785741769348 3472631 163 16877932799119971349 350125 39 18265904746532360059 3633792 109 18338514124288682460 4015057 19 17274545455067922416 44802255 64 17968957391294174126 57527358 35 16805593734157395315 70251023 43 16559029397963103017 7237137 82 18122920973391089422 7471813 234 17699265687008198131 9981440 41 16732991928802792953 > 570.12 11.34 3.35 2.51 5.45 4.31 -0.5 -8.53 9.53 -0.36 0.26 -2.22 -2.64 0.63 > 1246.81 > 304.2 > 2 5 10 $$$$