60167877 -OEChem-04232413393D 53 57 0 0 0 0 0 0 0999 V2000 0.2237 -0.5582 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 0.3171 -0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -1.1455 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1042 0.0436 1.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 -0.7759 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 0.7446 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -2.0774 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 0.6608 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 -2.2156 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 0.0625 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 1.2034 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 0.9902 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 0.2536 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 0.5050 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 2.1985 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -3.2034 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -3.5032 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 0.9124 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 0.1757 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 1.3030 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -4.4782 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 0.4245 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -4.6280 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 3.2935 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 2.1266 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3645 2.3981 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 3.3933 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 0.6367 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 0.1337 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2214 0.5527 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8023 0.2560 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 1.2467 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.3748 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.2525 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 1.3126 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -0.0110 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 -3.1330 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -3.6474 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 1.2035 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 -0.1723 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 0.5398 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -5.3510 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 -5.6197 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 4.0791 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 2.3747 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 1.1349 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 2.8363 2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 2.4764 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9912 4.2462 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3840 0.8961 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2526 -0.0735 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8290 0.7204 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8802 0.1807 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 34 1 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 29 1 0 0 0 0 4 31 2 0 0 0 0 5 7 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 16 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 20 2 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 13 19 2 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 29 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 60167877 > 0.8 > 1 100 11 48 99 87 80 43 46 57 15 51 56 53 94 89 8 14 64 66 49 90 50 85 12 33 82 101 34 45 60 47 102 86 38 37 13 20 65 26 63 24 16 31 77 55 58 78 54 39 91 29 84 36 74 79 67 27 28 92 70 44 69 76 71 68 3 4 73 22 83 32 2 59 7 72 98 25 35 96 81 5 52 106 21 41 88 6 93 105 42 97 19 18 75 30 104 40 17 10 23 9 95 62 103 61 > 44 1 -0.87 10 0.62 12 -0.15 13 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.16 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 0.41 50 0.15 51 0.15 52 0.15 53 0.15 6 0.51 8 -0.14 9 0.31 > 5 > 9 1 1 donor 1 4 acceptor 3 1 2 5 cation 3 2 3 10 cation 6 11 15 20 24 26 27 rings 6 2 3 5 7 9 10 rings 6 4 22 28 29 30 31 rings 6 7 9 16 17 21 23 rings 6 8 12 13 14 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616C500000001 > 114.6053 > 45.845 > 10 15 17821726173989973301 10050765 1 18193839245797431997 10165383 225 18335424604205553628 10319688 140 18339361855774582534 10391435 84 17895195550339139531 10411042 1 17906169556615885950 10835480 77 18261109669608654005 10952577 141 17607264318565169284 11135926 11 18338504313771248887 11181472 205 17986681372969084105 11475781 23 16878213161937392805 12144603 126 18131637769197158385 12597179 24 18260551168798201258 12730499 353 18408889533775639202 13533116 47 18341611473828809859 1361 2 18409449215053479824 13835254 42 18335138627222876477 13955234 65 18338230471400095186 14068700 686 18187643553567103133 14114211 68 18337967757098554660 14118638 360 18343022164670332489 14400156 413 18337659842098558845 14415360 78 18053371378198730216 14461889 52 18041002881670883907 14565420 104 18410570721451079640 14675020 138 18271508889196635368 15183329 4 15769505304110226585 15276724 80 18340487760588536581 15328684 2 17345762872241363443 15419008 91 17604137157065864861 1577012 14 17846780694503139785 15890870 6 18337675334356630212 18365409 1 18124879207542094903 19304671 126 17774729765980506164 19315958 150 18335144185743006403 19319366 153 18343014502147554302 19427546 62 18336265734320606734 1979834 28 18113620097031125212 20157964 124 18408604751394444776 20505436 4 18059854012544515598 21033648 29 18196366147083084408 21049683 118 18194101123159371858 21049683 271 18189342260994509398 21344244 78 18057307398113394450 21703447 108 18115861893681094987 21772528 278 18268709579145965550 21792964 463 18267328485421438969 23522609 53 17702964556183525345 23845131 108 18335983181354967658 255183 451 17913779319282655214 27425 322 18199189675689342052 3044373 193 17167865261551181500 3178227 256 18337103480977786690 4073 2 18335142025079388803 4093350 32 18261109664696410681 437795 163 18270112556843252999 437795 51 18411422842962612673 4403749 210 18048038763888083120 44317340 157 18337947879768576845 44880568 143 17385723548837917925 4516262 110 18412538842638093892 49967989 163 17130412701024102799 5912855 24 18201145663783538327 6025842 7 18410856534424250694 6697151 62 17613124422317451743 9849439 229 18197767994464865304 9962374 69 18339347570413052543 > 618.04 22.97 4.6 1.24 46.95 5.88 0.09 -14.55 -1.74 -13.44 0.59 0.51 -0.74 -0.1 > 1384.643 > 321.9 > 2 5 10 $$$$