10531 -OEChem-05082407133D 80 87 0 1 0 0 0 0 0999 V2000 -1.4666 2.4629 0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.2012 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 -1.0090 1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 1.6077 -2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 3.4968 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 1.0014 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 0.5805 2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 1.7916 -1.8733 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.0350 1.9557 -1.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 -2.7014 0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 1.6464 2.0946 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2606 1.3082 1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9114 -0.2187 -0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1200 0.7811 -0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8811 1.8696 3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 0.0555 -0.2227 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2916 2.5433 -0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3396 1.6631 -1.1571 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6677 0.5639 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 0.4275 3.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 1.5997 4.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 -0.1781 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 1.6921 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 2.5612 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 0.0219 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -1.3094 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 -1.2828 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 2.4858 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 -1.6597 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -1.0895 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 3.9921 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 2.7239 -2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 -2.6611 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -2.0609 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8699 -1.7534 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -2.0581 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -3.3991 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -3.0770 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -2.9377 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -1.8852 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 -3.6570 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 -2.6045 -3.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8413 -3.4904 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 2.5398 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -0.7277 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 1.2987 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 2.8786 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 1.1515 3.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 0.5116 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 1.1985 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -0.1053 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 0.9968 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 -0.5337 3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 0.4246 3.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 1.3764 5.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 2.4745 4.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 3.2989 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 3.1299 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 0.7090 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -0.3901 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 1.0947 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.8848 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -1.1336 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 4.6517 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 4.1108 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 4.3689 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 0.3055 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 2.2169 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 3.2189 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 3.4991 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -1.8737 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 -1.6452 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1715 -3.3358 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -4.1873 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -3.6358 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 -3.1417 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -1.1961 -3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 -4.3597 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 -2.4750 -4.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 -4.0533 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 67 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 32 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 61 1 0 0 0 0 10 33 1 0 0 0 0 10 35 1 0 0 0 0 10 73 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 44 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 45 1 0 0 0 0 14 25 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 0 0 0 0 16 49 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 2 0 0 0 0 26 34 1 0 0 0 0 27 36 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 35 2 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 40 42 2 0 0 0 0 40 77 1 0 0 0 0 41 43 2 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > 10531 > 1 > 1 19 20 27 11 30 14 24 33 23 18 2 34 29 35 25 10 31 32 16 6 21 28 15 26 8 9 13 22 5 17 4 7 12 3 36 > 50 1 -0.56 10 0.03 11 0.3 12 0.86 13 0.14 14 0.27 16 0.36 17 0.64 18 0.06 2 -0.68 20 0.3 22 0.57 23 0.57 24 0.27 25 0.18 26 -0.14 27 0.14 28 0.57 3 -0.57 30 -0.18 32 0.27 33 -0.15 34 -0.15 35 -0.3 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 6 -0.66 61 0.37 67 0.4 7 -0.66 71 0.15 72 0.15 73 0.27 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 9 -0.73 > 7.2 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 9 donor 5 1 6 12 17 23 rings 5 10 29 30 33 35 rings 5 7 11 15 20 21 rings 6 13 14 25 26 29 30 rings 6 26 29 33 34 37 38 rings 6 36 39 40 41 42 43 rings 6 6 7 11 12 16 22 rings 6 8 13 14 18 19 24 rings > 43 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0000292300000001 > 124.6512 > 91.813 > 10319926 262 16630540521979782825 10622 236 18340480153604726607 10930396 42 15841827851123960775 11135926 11 17751378359435966932 11227688 84 18113618984350011877 11377469 6 18059297698796173069 11399510 152 16056608629372101454 11607047 403 17770198773009511312 12559416 138 18114742616931373826 12717326 150 18189613843617252843 131258 38 17122521630114155975 13560911 23 17346604066638910625 14068700 675 17988357182864992991 14340393 91 18042103432844354237 14950920 106 17775279465316027184 15320294 125 18130801066333206231 15361156 5 17676777469863535252 15807756 48 18192422186311733767 18470217 77 15769485461809303073 18603816 31 18336257943418841181 19301676 85 16958151882780877770 19304144 158 15215856244249790236 19315092 285 18201432635790399200 19841028 212 18268983362232205671 208703 8 18340758308709251206 21779490 27 17273960497802784399 23522609 53 18053418558261469804 23569914 152 17099988998654577271 24983565 74 17838885285608628295 25025965 108 17826773869013224082 3882209 13 16302852926031437882 42767 28 17458892821381417259 44880168 125 17985000197513570006 44880568 143 13984674654832222942 45266715 3 18117547651602937472 46194498 28 15792882064078557052 50080093 196 18339365167115753403 6431902 208 17750243517301166986 6636798 310 17917982901936693427 6691757 9 17560245718057859793 > 830.67 21.36 5.03 3.58 15.46 0.91 -2.62 22.38 2.95 -1.58 1.25 -6.05 -0.58 -10.53 > 1853.779 > 436 > 2 5 10 $$$$