625075 -OEChem-04192406323D 41 43 0 0 0 0 0 0 0999 V2000 0.0392 2.3264 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -2.6685 0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 0.3694 -0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -2.3408 0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 0.0796 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 0.9595 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 1.3533 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 2.2479 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 2.0116 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 0.0256 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 -1.2345 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 1.1766 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 0.9070 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 -1.5215 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 -0.3951 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 1.9708 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 -2.7530 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 -0.6387 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 1.7256 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 0.4223 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -4.0233 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -0.3169 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 -0.6822 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 0.2447 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 1.1714 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 2.0609 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 1.1214 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 2.6427 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 3.0130 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 1.3685 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 2.9628 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -3.1090 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 2.9964 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9894 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -2.9391 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 -1.6463 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 2.5514 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 0.2318 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -4.8388 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -3.8691 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 -4.3414 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 625075 > 0.6 > 1 3 8 2 12 7 4 11 13 6 5 10 9 > 22 1 -0.57 10 0.11 11 0.11 12 0.47 13 0.09 14 0.47 15 0.09 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.84 32 0.4 33 0.15 36 0.15 37 0.15 38 0.15 4 -0.87 5 0.37 6 0.37 > 4.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 10 11 12 13 14 15 rings 6 13 15 16 18 19 20 rings 6 3 5 6 7 8 9 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000989B300000001 > 62.0327 > 40.618 > 10411042 1 17833831955683263214 10493431 412 18411985758160994313 10967382 1 18337388219580606556 1100329 8 18264762165252342002 11045515 52 17759514865587800999 12236239 1 17774999025890755289 12390115 104 18196385929670898272 12788726 201 18049151460859956866 13140716 1 18410569622087151520 13583140 156 16732968817705150272 138480 1 17257932589922506151 14178342 30 18268134530517330720 14790565 3 18337967683879284908 15196674 1 18409167710296620288 15219456 202 18042691606824342193 15309172 13 18338802208661113209 16945 1 18338513041545415028 17138139 8 17698965688301381247 18186145 218 18342462487022612916 19591789 44 18409452461858812475 20157964 124 18051695435311088313 20261772 1 18265910209667073955 20510252 161 17981604080798846160 20645477 70 18120364359606047333 20739085 24 17905629708468097568 21202864 24 18270133412850592059 21236236 1 18267583683997877542 21307412 95 17771932462423330462 21501502 16 18265051508597855054 23184049 59 18336832983098409016 23227448 37 18411418440278262326 2334 1 18193274320131940114 23557571 272 18129673022820879894 23558518 356 18117558646413052162 23559900 14 17829602864352309387 238 59 17466465003352988677 25 1 18336543828978642436 25147074 1 18189051057504837904 2748010 2 17760639270792633854 283562 15 18049998089097794362 335352 9 18337953373142323494 350125 39 18194688295889954896 474 4 18197779899644548657 495365 180 18049982434232196069 5104073 3 18338790234919988288 633830 44 17700986444169766141 6438718 38 18059015106615989319 69090 78 18408603660467593873 7164475 11 18195526128214066742 7832392 63 18411135848963534210 81228 2 17901942264216540841 8272917 22 17981890744470797893 > 410.47 7.61 3.73 0.93 3.51 3.54 -0.05 -3.89 -0.53 -3.06 0.57 -0.88 -0.21 -0.53 > 883.025 > 224.6 > 2 5 10 $$$$