56588816 -OEChem-03182422113D 52 54 0 1 0 0 0 0 0999 V2000 4.8344 -0.8256 2.1080 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 0.7432 1.3955 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -1.2380 0.5028 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 -0.9835 -0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 0.2956 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -2.2180 0.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -0.4373 -1.2147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 -2.0079 -1.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 0.1155 -0.7821 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9954 -0.8098 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -1.9204 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -1.5070 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 1.4890 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 -2.9016 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -1.3922 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -3.2686 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 -0.4181 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 2.5070 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 1.7299 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -0.3875 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 3.7660 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 2.9887 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -0.7901 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 0.9474 -1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 4.0069 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 0.1419 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 1.8795 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 1.4767 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 -0.2879 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 -0.6940 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 0.2522 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -2.8832 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 -2.8330 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 -2.7237 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 -3.9266 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.9517 -2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -2.1616 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -4.2030 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -3.4609 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -2.9744 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 2.3346 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 0.9533 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 4.5588 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 3.1756 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -1.8304 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 1.2758 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 4.9869 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 2.9190 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 2.2186 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0433 -1.2002 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7197 0.3831 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9702 -1.0719 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 17 1 0 0 0 0 4 30 1 0 0 0 0 5 17 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 9 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 56588816 > 1 > 2 118 147 142 63 78 126 74 134 39 13 112 143 21 128 148 1 73 26 160 94 104 115 113 75 87 137 144 105 24 139 93 51 116 152 70 103 162 149 150 154 151 62 31 33 156 71 60 131 81 121 66 44 140 79 161 102 141 130 95 97 34 47 146 30 110 99 77 109 114 6 46 98 155 136 100 17 14 35 138 25 91 29 80 158 37 119 18 117 108 92 69 40 59 45 22 12 157 4 72 89 111 83 85 106 9 101 133 124 122 132 96 3 19 23 54 52 123 28 88 127 10 64 48 50 36 125 86 7 120 15 8 38 82 32 129 159 5 55 107 11 16 41 20 27 135 90 49 68 84 67 145 65 56 153 58 57 53 43 42 76 61 > 40 1 -0.34 10 -0.12 11 -0.04 12 0.55 13 -0.14 14 0.14 15 0.51 16 0.37 17 0.71 18 -0.15 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 0.28 32 0.4 4 -0.43 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.52 7 -0.7 8 -0.82 9 0.53 > 7.4 > 6 1 5 acceptor 1 8 donor 4 6 7 8 12 cation 6 13 18 19 21 22 25 rings 6 20 23 24 26 27 28 rings 6 6 7 9 10 11 12 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 035F7A1000000002 > 83.7958 > 30.447 > 10670039 82 18198366051322832324 10930396 42 18194655254949134176 12035758 1 18269007525965834099 12128747 34 18199189478353103726 12467345 10 17967526887620977682 12596602 18 17968094278908128026 12633257 1 18259990400640699574 12788726 201 18338813289418494796 13103583 49 17968089764960790312 13402501 40 18131066051975899744 13726171 33 18198930139353500488 13965767 371 17537725391268231356 14178342 30 18194972846406322988 14341114 176 18186803599866341158 14725015 67 18340759394961241921 14787075 74 18411987974980946925 14790565 3 17551529743272091369 17349148 13 18408326583579488932 17818456 19 18334577962507787530 20600515 1 18263100927899620613 20642791 105 18335697187782673517 20715895 44 18186520978159769309 21033648 29 17845921958594161394 21591340 35 16976186025551042648 21814621 53 16298385803629811277 23557571 272 18271535203949359460 23558518 356 18123767360984106133 23559900 14 18264231199804252070 3493558 16 17337579065029674762 3680242 22 18335712636547188209 3886686 26 17900257512003822450 392239 28 18410582785908680097 404807 14 15941723794685624611 469060 322 18271541831052580481 508706 21 18339939107894610236 5104073 3 17969512678160691370 6004065 56 17986948738634654029 7226269 152 18408323289540103855 9981440 41 18129091234698052862 > 568.88 12.25 4.06 1.66 7.93 2.66 -0.06 -1.86 2.53 -3.61 1.55 1.38 -0.31 -0.3 > 1220.747 > 314.9 > 2 5 10 $$$$