60190513 -OEChem-04192419033D 73 78 0 1 0 0 0 0 0999 V2000 -0.8069 3.5759 -0.7546 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 3.7488 -2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 4.7145 0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -4.4611 0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4490 1.6435 -0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -3.3466 -1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 1.4198 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 2.2845 -0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 -2.0625 0.6502 N 0 0 1 0 0 0 0 0 0 0 0 0 3.8719 -1.5763 0.5378 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 0.3556 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 1.7757 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.8714 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -0.7270 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -0.0966 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -2.5477 0.8606 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5127 -1.4359 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 0.6070 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -3.0041 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -0.3543 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -3.7347 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 1.9461 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 2.9319 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 -0.0377 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -2.8682 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1556 2.2752 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 1.2966 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 3.1417 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 2.2142 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 -3.0461 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 -2.5603 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 2.6339 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 1.7063 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 -2.9161 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -2.4303 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 1.9161 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 -2.6083 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4131 0.5957 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -3.5112 -3.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6884 1.6706 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 1.8611 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 2.3034 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 0.7661 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 0.5030 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -0.7504 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -0.4425 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -2.8515 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -2.4492 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -4.0514 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -2.8810 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 -3.4035 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -4.4389 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 2.7295 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 -0.8441 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4265 3.3103 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -5.1941 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 3.6924 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 2.0333 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 -2.4164 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 2.8318 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9269 1.1453 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 -3.0389 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -2.1878 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 -2.5049 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3962 1.0489 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 -0.1460 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4353 0.1411 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -3.7461 -3.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -2.5834 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 -4.3593 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0701 1.1977 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 2.7421 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6781 1.2054 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 4 21 1 0 0 0 0 4 56 1 0 0 0 0 5 27 1 0 0 0 0 5 38 1 0 0 0 0 6 30 1 0 0 0 0 6 39 1 0 0 0 0 7 36 1 0 0 0 0 7 40 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 31 2 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 31 59 1 0 0 0 0 32 36 2 0 0 0 0 32 60 1 0 0 0 0 33 36 1 0 0 0 0 33 61 1 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > 60190513 > 1 > 1 140 123 82 77 187 85 60 75 79 22 144 178 142 114 128 129 137 21 164 62 122 181 27 70 104 81 50 172 108 186 113 112 57 154 139 135 40 11 161 90 86 28 74 97 89 23 126 103 125 160 106 153 118 171 96 151 166 150 124 55 152 167 127 26 18 182 49 93 30 92 176 52 66 180 98 41 54 5 174 159 155 119 38 163 130 117 76 170 47 102 115 84 10 141 185 120 99 58 64 149 16 183 68 20 13 175 136 31 78 179 116 32 173 91 44 132 146 45 188 156 65 71 110 29 69 37 61 121 111 138 43 100 25 190 46 24 4 35 143 105 168 184 134 87 12 2 148 177 63 147 15 94 88 72 67 109 158 101 8 14 107 48 165 189 133 80 157 145 3 95 56 33 6 131 34 59 169 9 36 42 162 83 39 73 53 17 51 7 19 > 52 1 1.45 10 0.03 11 0.16 12 0.31 13 0.31 14 0.27 15 -0.16 16 0.45 17 -0.33 19 0.41 2 -0.65 20 -0.15 21 0.28 22 -0.15 23 -0.01 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.28 39 0.28 4 -0.68 40 0.28 48 0.27 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.36 8 -0.75 9 -0.81 > 9.2 > 16 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 4 8 11 12 13 rings 5 10 15 17 18 20 rings 6 18 20 22 24 26 27 rings 6 23 28 29 32 33 36 rings 6 25 30 31 34 35 37 rings 6 9 11 14 15 16 17 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966F3100000001 > 121.471 > 81.399 > 10190206 1 18337101358967920030 10462674 296 17839733008767031831 11513181 2 18202282464127240399 12156800 1 18193024632034238319 12788726 201 18261943150735171802 140371 6 17970918983882295866 14068700 675 18198901612111134797 14279260 333 18260258677452143002 14294032 229 18334012757849932620 14394314 77 18338521838077313769 14765038 42 18270973345308340049 14790565 3 18265057014761733482 15064986 266 18261966258176110528 15131766 46 14998855474673177940 15274700 242 17895460488773804874 15276724 80 18410292544772089614 15297060 5 18272374165422693289 15444296 7 18260276265074123549 15484559 13 17185580331221564286 16112460 7 18341902840183963985 18608769 82 18409729578240653696 19319366 153 18115019706397568243 20764821 26 18336255817014078665 20766409 102 17973728279764545748 21133410 90 17489309750397281697 21236236 1 18336827584355984664 244849 19 17273680147890811520 469060 322 16226040119853626375 50677037 204 18410003347502573293 5080951 261 18194936683071645988 5171179 24 17985538103285978160 6036956 94 17322968102064884460 > 776.87 14.64 6.44 1.58 18.25 1.29 0.81 -6.76 -1.47 -5.42 1.44 -1.94 0.68 -1.71 > 1686.266 > 429.1 > 2 5 10 $$$$