56588246 -OEChem-03292402093D 61 65 0 0 0 0 0 0 0999 V2000 -1.9984 1.6324 -3.6300 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 2.4997 -2.1039 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 0.3474 -2.4117 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -4.1043 -0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 1.4666 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -1.8253 -0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -2.3727 0.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 1.0581 2.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 -4.1153 -0.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -0.8407 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -2.5357 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -1.0816 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 -2.2447 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 -2.9815 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0688 -0.3547 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.6096 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -2.8287 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.2110 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 0.9851 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -2.9944 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -0.1858 2.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1515 -0.7090 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 0.6347 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 0.3157 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 1.9922 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 1.1276 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 1.3367 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0314 0.2878 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 1.0338 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 1.6170 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 2.1488 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 2.2533 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 1.4495 -2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 2.2637 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 0.1733 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3448 2.6334 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 0.5430 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 1.7731 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 -2.8553 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 -3.0715 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -4.0717 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -2.7030 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -1.9656 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 -1.4653 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -0.3194 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.9076 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 -1.7403 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -0.3910 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 1.0590 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 3.0274 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8678 0.0205 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 -4.8872 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 -4.3768 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 2.3752 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 2.8618 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 3.0582 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1089 2.9536 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 -0.7829 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 3.5911 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 -0.1243 2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 2.0614 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 20 2 0 0 0 0 5 23 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 17 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 25 2 0 0 0 0 21 45 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 30 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 37 2 0 0 0 0 35 58 1 0 0 0 0 36 38 2 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > 56588246 > 1.4 > 1 113 158 102 132 48 69 139 62 50 88 112 151 152 66 149 74 146 106 134 119 93 71 28 27 39 18 129 38 120 99 98 159 111 128 70 142 107 94 4 16 73 65 72 133 114 131 87 148 130 8 53 141 127 150 154 123 58 101 156 147 41 83 37 103 20 52 110 81 90 135 126 12 32 60 104 76 26 56 157 105 75 108 109 138 86 118 136 116 144 125 89 24 36 68 17 45 137 9 91 163 57 5 143 153 140 161 49 51 31 44 63 23 55 124 7 84 77 121 35 43 160 13 6 97 46 162 82 67 19 14 10 79 34 64 42 15 29 22 155 96 95 40 33 145 80 78 115 3 30 122 92 54 59 85 47 100 117 21 2 25 61 11 > 56 1 -0.34 10 -0.05 11 0.18 12 -0.18 13 -0.09 14 0.3 16 -0.24 17 -0.07 18 0.05 19 -0.15 2 -0.34 20 0.72 21 -0.3 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.09 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 1.16 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 43 0.27 44 0.37 45 0.15 46 0.27 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 61 0.15 7 -0.73 8 0.03 9 -0.88 > 9 > 14 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 5 6 10 13 16 17 rings 5 8 12 15 19 21 rings 6 15 19 22 25 28 30 rings 6 18 24 26 27 31 32 rings 6 29 34 35 36 37 38 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 035F77D600000001 > 81.6736 > 71.22 > 10838868 49 16661185010605163097 11112241 14 18342460297037633153 12422481 6 18187089476952298194 12596602 18 17418376878827990581 13811026 1 18334861611006930067 144659 39 18113887252618369768 14790565 3 17904506325718019940 14904385 31 18408887364770084836 15970540 1 17458354051951545717 17349148 13 13334743413936032084 17913733 40 18413386519111175876 20511986 3 18272088245803560489 20587220 17 18055073156527272389 21792965 68 17774154738974844056 21795232 40 18268423714849931369 21987440 362 15361600594961905477 22182313 1 18260834739724220454 23559900 14 18191330220238765430 350125 39 18338533971391002014 4112364 45 17628656163201801505 469060 322 18338508759114985285 5171179 24 17978797804749383507 57527293 21 17603875541252948148 5912855 24 16702011002556820454 6004065 56 18339641239655744241 6523845 18 18341062861088185316 9981440 41 18265872732119967844 > 728.54 13.81 3.97 2.52 10.23 4.07 0.6 -9.41 -6.93 1.46 0.65 -1.54 -1.09 2.38 > 1626.983 > 388.3 > 2 5 10 $$$$