60398139 -OEChem-04252421083D 51 53 0 1 0 0 0 0 0999 V2000 -0.1770 0.2841 -2.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 1.6835 1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -0.6812 -0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 1.2739 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -1.5050 1.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -0.1716 -0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5616 -0.7949 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -0.3503 -0.8242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5729 -0.6660 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -0.3312 -1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 1.0537 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -1.3941 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 0.0213 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -1.8081 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 1.6209 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 1.7765 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 2.0754 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -2.1655 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 -0.4334 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -2.2628 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -1.5755 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 2.9111 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 3.0669 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 3.6341 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 -3.1117 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 3.5406 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 -2.4353 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -3.2554 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -0.4536 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -1.8897 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -0.5432 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 -0.3451 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 -1.1967 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 1.7155 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 0.9038 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -2.3535 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 1.0706 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 1.3460 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -2.0492 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 0.0992 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2476 -3.1524 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 3.3503 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 3.6296 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1800 -1.9302 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 4.6381 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3263 -3.7359 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 3.7458 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 4.1259 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 3.8352 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -2.5077 2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 -3.9863 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 33 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 34 1 0 0 0 0 5 12 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 20 2 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 23 2 0 0 0 0 16 38 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 60398139 > 1.2 > 2 58 110 115 129 173 161 63 117 112 154 105 136 133 42 152 48 96 99 87 147 111 23 144 54 17 12 33 101 170 75 71 46 19 138 91 151 132 66 164 89 106 162 137 44 85 131 134 8 120 149 67 84 171 27 3 28 122 165 13 127 64 25 141 100 126 172 81 135 156 74 113 22 76 50 130 83 52 56 175 146 77 29 95 39 157 59 88 160 49 11 38 155 140 61 15 47 153 40 119 69 176 4 123 62 177 73 145 139 143 68 32 159 114 121 34 148 55 93 53 104 97 36 72 16 102 169 5 7 142 150 128 9 51 98 1 94 174 167 60 108 163 57 125 80 70 20 18 79 24 90 86 118 26 30 45 65 37 31 10 78 124 107 158 41 116 43 21 92 35 166 103 82 14 109 168 6 > 44 1 -0.57 10 0.57 11 -0.14 12 0.17 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.06 27 0.16 28 -0.15 3 -0.73 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 50 0.15 51 0.15 6 0.44 7 0.06 8 0.59 9 -0.14 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 11 15 16 22 23 24 rings 6 5 12 18 25 27 28 rings 6 9 13 14 19 20 21 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 03999A3B00000002 > 68.456 > 40.597 > 10906281 52 17772762571388914624 11552529 35 18335134302084716166 12107183 9 17831574276380882722 12107698 1 18341326768646217970 12293681 4 18269838614289386016 12422481 6 17417828247910496947 12633046 712 18335412440314365454 12633257 1 18059314113954813235 12788726 201 18263946473368375935 12892183 10 18411975880332091598 13140716 1 18273216404441662441 13583140 156 17845924152784762390 13726171 33 17914646979907009520 14068700 675 18261109737748037983 14844126 61 18411416211676155739 14950920 106 18056774332310797043 17492 89 18338792424614680840 17844677 252 18412547622157440358 20681677 274 18337670922522162571 21703447 108 18266165309217958464 23503958 8 18187086160884273682 23559900 14 18114736152793517903 3459 110 18059026063388317163 497634 4 18040435490557988678 5104073 3 18413666907735487328 5486654 36 18260268516842195474 59755656 520 18116423761935864757 6009941 240 18337948966574423214 7288768 16 17413890734053616169 9981440 41 17772746079167594303 > 549.55 12.01 4.55 1.66 13.08 1.89 -0.41 -8.61 2.11 -5.89 1.95 -0.45 -0.28 0.51 > 1171.586 > 301.9 > 2 5 10 $$$$