60190928 -OEChem-04252408483D 55 58 0 1 0 0 0 0 0999 V2000 3.9331 -0.1073 -1.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 1.2366 -3.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -3.6830 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 0.1424 -0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.3499 2.5939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 0.6670 -0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1825 1.0739 -1.4011 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9336 -0.0100 0.4271 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6593 -1.2686 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -0.3591 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 -2.3014 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 -0.4701 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 1.7593 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 0.6713 -2.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -1.7483 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 -1.1268 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 0.7444 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 1.4768 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 3.0523 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 2.4872 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 0.1413 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 4.0629 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 3.7802 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 -0.2319 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 -0.7709 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 -1.5172 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -2.0563 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -2.4294 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 -4.5651 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -0.1081 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 2.0866 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 -1.0561 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 -1.8055 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -3.2551 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -2.5022 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 0.5846 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -0.4991 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -0.4155 -2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.0352 -3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 -0.9825 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 -2.5267 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 -1.9079 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5447 -0.4105 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 3.3195 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 0.9648 -4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 2.2854 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 5.0685 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 4.5667 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 0.4668 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -0.4953 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 -1.8022 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -2.7143 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 -5.5168 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 -4.1945 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 -4.7735 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 60190928 > 1 > 1 10 7 5 11 3 9 2 6 4 8 > 32 1 -0.57 10 0.57 13 -0.11 14 0.28 17 0.38 19 -0.15 2 -0.68 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 4 -0.51 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.11 7 0.22 8 0.41 9 0.06 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 13 18 19 20 22 23 rings 6 21 24 25 26 27 28 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039670D000000001 > 90.6161 > 45.674 > 10074138 170 18271254807410490625 10305334 12 14890459626342975046 10906281 52 16772395002385278472 11445158 3 17107869529283028788 11552529 35 18336824178768672274 11578080 2 17823115922011883204 12363563 72 18270121352513593023 12553582 1 18269011923758948663 12633257 1 16414919784997799591 12788726 201 18264511566283072018 13009979 54 18261122880041612335 13583140 156 17702652243119601610 14068700 675 18260822739400972127 14674994 50 18187632567003369415 14844126 61 18337393747245656795 14848178 5 18334849537379438454 14856354 85 18268711615635306612 15250474 111 18117269269034907082 15484559 13 13633897150641925798 15849732 13 17823706252887860685 17349148 13 17749115457004831090 17980427 26 16756615726336681053 20505436 4 17105157897343281237 20600515 1 18201167563679218721 20775438 99 17110710727675295115 21133410 52 16978689034054660286 21133410 58 17838036458774822151 21133410 62 14665512453629777430 22122407 14 15554158194877276369 23559900 14 18339065064659385185 23598288 3 18117301214853435185 23728640 28 18266188223337974385 255183 313 18056211180957980705 3383291 50 18339083692839805451 4073 2 18269272362387095210 463206 1 18191025805858538811 5364581 5 18272354383573870968 57527293 21 17847064401923795652 5924683 9 18340763741446656450 613672 6 18196349615358336019 6669772 16 17116362217035595853 6673363 416 18269848652963047244 7970288 3 18337673147653969107 9981440 41 16197606564349209336 > 569.24 10.75 4.64 2.15 12.46 0.84 1.41 11.33 -2.37 -8.09 -1.54 1.14 -0.78 -0.64 > 1233.635 > 311.7 > 2 5 10 $$$$