56589043 -OEChem-04242423433D 74 79 0 1 0 0 0 0 0999 V2000 0.6408 4.5919 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 2.9135 -2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 0.1384 -1.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8838 -3.7347 1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 2.8818 0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 1.2388 -0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1587 -0.0972 -0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 0.3991 0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 1.7332 -0.4866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0403 1.5063 -1.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2424 0.7695 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 3.0245 -1.3592 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6017 1.0908 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 3.6049 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 3.1363 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 1.6079 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 2.9129 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 3.7656 -1.7435 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4158 0.6927 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -0.3698 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 5.0468 -2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 1.7266 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 0.5454 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 -1.4659 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 0.6591 2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1879 -1.4772 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3651 -0.4320 2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -2.5431 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 -0.6527 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 -2.4888 -1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 -3.6381 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3672 -3.5296 -2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 -4.6790 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 -0.6393 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -1.7018 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -4.6247 -2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 -1.6750 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 -2.7374 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 -2.7240 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 -4.7758 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 2.1529 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 1.0771 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 0.1328 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 0.0686 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 3.1563 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 2.4544 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 4.1544 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 3.7093 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 2.9547 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 4.0107 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 -0.6898 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 4.8404 -3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 5.5457 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 5.7446 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 1.6346 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 1.1132 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 2.7464 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6408 1.4668 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 2.7568 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8899 -2.3087 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1935 -0.4625 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 1.1108 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 -1.6423 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 -3.6961 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8408 -3.4874 -3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -5.5316 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 0.1721 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 -1.7776 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 -5.4350 -2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6085 -1.6593 2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -3.5241 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 -5.4931 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1560 -4.3983 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9320 -5.3182 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 59 1 0 0 0 0 3 23 2 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 51 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 62 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 36 2 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 33 66 1 0 0 0 0 34 37 1 0 0 0 0 34 67 1 0 0 0 0 35 38 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 39 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > 56589043 > 1 > 1 36 23 3 33 21 22 9 26 34 20 27 35 6 14 32 16 30 17 2 12 37 13 29 18 15 4 28 7 11 25 8 5 19 31 10 24 > 50 1 -0.57 10 0.3 12 0.06 13 -0.33 14 0.57 15 0.3 16 -0.18 17 0.18 18 0.28 2 -0.68 20 -0.15 22 0.3 23 0.69 25 -0.15 26 -0.15 27 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 0.28 5 -0.66 51 0.27 58 0.15 59 0.4 6 -0.66 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.03 70 0.15 71 0.15 8 -0.55 9 0.48 > 8 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 13 16 19 20 rings 6 19 20 24 25 26 27 rings 6 28 30 31 32 33 36 rings 6 29 34 35 37 38 39 rings 6 5 9 10 11 12 14 rings 6 5 9 13 15 16 17 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 035F7AF300000001 > 138.3959 > 71.256 > 10254770 206 18344148099153041963 10290309 65 16321486164402714014 10622 236 18338236071641355439 11135609 149 17822285855209844429 11135609 201 9943520856085691645 11136131 41 17838327837254279776 11204353 107 17328019872489448682 11227150 75 17842533396422041711 11478447 58 17477187797088304006 11497681 19 18261680269267828172 11607047 403 17910381020835646232 12174731 88 18412546522530287587 12218070 45 18271249296408403771 12559416 39 17200225147562694383 13692115 46 17899984820008015652 13782708 43 17240203256797459656 14705955 166 16701465537948076321 15250474 111 18055926626330897751 15320294 125 18338806619940490875 15467298 65 18050011291890903710 16989713 51 18117839894421433422 19246450 95 18126861404428240017 19303781 99 18187644725671045458 19319366 153 17403455663824931229 208703 8 18261392295420641139 21033648 29 15122967144499192489 21133410 171 16697201876738041567 21585480 29 18200581622986966754 21703447 108 16767610276701748009 2835447 4 17555739059453964953 32027 91 18339633555631911701 3504750 166 18270113513734339870 4017518 198 17835235645579731445 44426701 196 16516799450417636996 44880168 125 18340201891068647386 4756261 7 17985814055657191992 50009960 94 17915158312441781383 50677037 204 18411972555390134066 6058803 2 18266762327180012685 6201460 15 18266743660888095407 6636735 143 17703220716169130857 6712543 237 17704071763575368158 > 779.78 20.04 7.54 2.44 23.86 1.47 0.58 32.82 -8.13 2.64 4.17 -1.84 -0.61 -7.79 > 1720.629 > 415 > 2 5 10 $$$$