60193603 -OEChem-05082404493D 81 85 0 1 0 0 0 0 0999 V2000 0.3033 -1.0687 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -0.8186 2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -4.8747 2.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 -0.1675 -1.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 -1.7280 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 -1.9334 0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 0.9543 -0.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 -1.4011 -1.8349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -2.6688 -1.5408 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2224 -1.6681 -1.3826 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7760 -1.9915 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -3.2161 0.7750 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1384 -2.3540 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 -3.3044 -2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 0.5168 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 -0.7683 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 1.5644 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 2.6436 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 0.1976 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 1.4951 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 2.2294 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.8450 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -3.4794 1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 -3.2396 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 0.2339 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 3.9345 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 2.0937 2.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 3.0410 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 0.7875 2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -0.6258 -3.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -1.1558 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 4.7574 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 4.3153 -2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 2.0342 3.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 1.3785 3.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 0.1204 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4449 -0.5839 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 1.1113 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5899 -0.2973 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 1.3978 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5547 0.6936 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7789 0.9994 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -3.4785 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -0.8889 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -2.5402 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 -1.0001 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 -4.0120 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -2.8754 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -3.0888 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -2.5385 -3.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5505 -3.9568 -3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -3.9323 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 0.0899 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 0.8525 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 -2.9707 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -3.1732 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -2.5566 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 -2.9806 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -4.2449 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 0.9291 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.5682 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 -0.1625 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 4.2938 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 2.6027 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 2.7040 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 0.2823 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 -1.1439 -3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -0.5009 -3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 0.3599 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 5.7524 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 4.9701 -3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 2.4956 4.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 1.3278 4.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -5.0059 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -1.3563 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 1.6626 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5039 -0.8517 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3344 2.1730 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5208 1.3526 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4017 0.1071 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3695 1.7720 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 74 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 34 1 0 0 0 0 27 64 1 0 0 0 0 28 33 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60193603 > 1 > 1 44 9 67 56 64 4 60 5 31 29 43 33 58 35 66 11 14 38 7 22 65 34 17 49 8 13 39 69 36 54 45 68 50 59 21 62 19 51 32 57 52 10 20 47 2 53 42 63 3 70 30 23 40 37 27 12 55 48 46 61 18 16 15 6 26 41 28 24 25 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B4300000001 > 135.747 > 50.837 > 10673678 19 18269567172719990165 10675989 125 18271243949253767648 10721379 63 18409174311556093228 10816530 23 17823983548359719643 11093857 51 16988574506037971559 11445158 3 18337095771057713119 11578080 2 17532109339149891538 11966995 178 16845577544086063513 1200032 147 17824547593883982892 12156800 1 10004821077587140954 12522641 24 17894629206928777875 12655364 74 15152818107045660981 13636023 51 18260830414829595447 14040222 75 16701461139791411641 14537116 161 17060349539480212557 14747281 78 17386586746442534772 15183329 4 17775283864248546809 15264996 154 18131077000328059887 19309040 13 16955369431184422588 22033318 11 18125454007959086905 25223398 141 18200584779793944785 3552219 110 18199456676927003946 4058900 60 18117004483978497508 484985 159 12528670527977144468 57527452 28 18342166762114229626 > 820.05 15.01 5.39 3.4 43.29 0.03 -1.64 3.4 0.91 -9.79 1.1 -1.73 0.66 -4.76 > 1771.199 > 449.9 > 2 5 10 $$$$