60183832 -OEChem-04242403413D 89 94 0 1 0 0 0 0 0999 V2000 1.0144 -1.1187 -1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 2.1470 1.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -0.9249 2.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5512 0.0396 1.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -0.0917 1.8603 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -3.6335 -1.2986 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6332 1.9521 1.4178 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.8694 0.1045 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7779 -2.2740 -0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3473 -1.1955 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -3.2807 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -0.4603 2.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7838 -3.0749 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 1.6147 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 1.2668 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 1.7515 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -0.5511 -2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 1.4797 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 2.2203 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.3999 -2.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 2.3231 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 -0.1066 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 0.2276 3.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 -4.1403 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 -4.6294 -2.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 1.9720 2.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 2.3294 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 2.5778 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.2064 -3.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 2.7486 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -3.0281 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 2.1138 -2.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 3.0052 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 1.0521 -3.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 3.0864 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -2.0076 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -3.0175 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 -0.9768 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -1.9869 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 -0.9665 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 0.4201 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5628 -0.5495 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9734 1.7731 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7128 -0.1662 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1234 2.1564 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9931 1.1866 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 -1.1442 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -2.7042 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -0.7959 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 -1.9167 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -2.8079 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.1764 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -1.5385 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -3.7790 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 -2.7621 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 -3.6149 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.0081 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -1.3486 -3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 -0.2970 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 0.9386 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 1.3075 3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -0.1821 4.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 0.0561 4.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 -4.9001 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -4.6443 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -5.5626 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -4.8667 -2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -4.2550 -2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 1.4310 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 1.4862 3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 3.0153 3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 3.1715 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 2.5241 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -0.6135 -4.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 2.8226 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 2.7761 -2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 3.2781 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 0.8828 -4.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 3.4270 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5124 -0.6815 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 -2.0013 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -3.8050 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 -0.1827 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5492 -1.9836 2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3804 -1.6098 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3035 2.5325 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3927 -0.9210 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3425 3.2099 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8891 1.4851 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 80 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 47 1 0 0 0 0 9 11 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 31 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 1 0 0 0 0 30 75 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 35 2 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 36 38 1 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 46 2 0 0 0 0 44 87 1 0 0 0 0 45 46 1 0 0 0 0 45 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > 60183832 > 1.2 > 1 72 126 101 131 124 55 47 128 103 32 98 105 23 17 42 136 52 13 90 40 15 57 84 56 111 129 132 21 46 109 29 35 138 30 11 51 96 89 114 97 134 54 121 119 14 107 74 4 53 61 67 36 125 58 113 7 68 116 120 39 108 73 122 110 82 45 112 104 63 77 75 44 60 133 5 48 70 92 27 85 99 130 69 135 71 31 83 137 43 117 22 65 16 20 66 102 12 76 106 94 79 18 37 38 59 86 91 88 8 50 78 64 2 100 10 41 93 87 62 33 3 123 24 25 34 95 80 6 26 9 127 28 81 19 118 49 115 > 60 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.17 40 0.08 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.66 6 -0.81 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.4 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.28 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 6 41 42 43 44 45 46 rings > 46 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396551800000001 > 151.9888 > 60.988 > 10190108 129 17968642823647449178 10439779 11 18267580402664300479 11093857 51 18270422528152305039 11135609 12 18041273275421162000 11421498 54 17315079002638638092 12107698 1 17095518449043090161 12156800 1 18411705392250963422 12422481 6 18410283731266940929 12633046 712 16951125226839271691 13751561 76 17846781784902281966 14004853 49 18116427236211537296 15001296 14 18115603645861108684 15264996 44 18128265493218823767 15406563 5 15719664386763468941 15781502 593 18262530298602617831 15968369 26 18047462332211895461 20587220 17 17487603149311114513 20764821 26 18338782464838748895 513532 50 17418379090377536446 > 908.24 14.81 4.97 3.42 24.06 3.78 0.31 -4.38 3.66 0.98 -2.06 -7 -0.6 -1.09 > 1975.253 > 495.8 > 2 5 10 $$$$