119119 -OEChem-04262410463D 43 44 0 1 0 0 0 0 0999 V2000 2.6210 -1.6900 -1.2040 P 0 0 1 0 0 0 0 0 0 0 0 0 3.7427 0.8533 -0.2350 P 0 0 2 0 0 0 0 0 0 0 0 0 1.8092 2.2175 1.5269 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.2591 1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -1.8036 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 -0.7118 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 0.1423 1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -3.1361 -1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -1.2574 -2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 0.9524 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 1.5765 -1.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 1.4088 0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 3.0048 0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 1.5627 2.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 3.0433 2.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 -0.2043 0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 1.4939 -0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6939 2.8745 -2.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 -2.6016 1.1516 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6100 -3.5168 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6699 -2.6427 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -1.2781 1.0629 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4496 -2.6949 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 0.1833 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 0.4646 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 1.1696 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 1.8490 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 -2.7955 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 -4.4557 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -3.7631 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6893 -2.9525 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -2.6677 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -1.1419 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -2.4352 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 -3.7131 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -0.3388 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 1.4775 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -3.8820 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 3.1729 -3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 3.3659 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.7239 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 3.8741 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 2.1312 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 25 2 0 0 0 0 8 38 1 0 0 0 0 11 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 26 2 0 0 0 0 24 36 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 M END > 119119 > 1.2 > 1 548 193 85 340 575 43 320 474 506 498 16 317 174 87 475 203 424 184 103 128 50 117 249 533 29 36 534 446 170 25 273 233 238 297 380 564 253 553 559 212 60 485 76 95 121 274 142 18 58 566 465 46 271 300 404 23 51 460 149 414 554 413 26 178 536 421 139 35 78 520 32 39 231 443 259 185 7 158 354 268 131 321 123 169 313 289 493 419 132 88 74 83 304 479 220 33 365 44 37 582 54 275 594 511 69 450 529 91 307 260 197 427 276 348 150 120 9 72 378 66 159 445 442 578 214 366 73 126 513 38 314 71 192 125 245 21 41 269 64 70 124 375 4 358 8 232 591 45 580 266 508 34 285 258 80 3 306 31 53 2 435 265 176 190 75 175 116 227 510 398 487 593 140 15 308 134 20 557 588 84 283 77 367 299 127 5 49 > 33 1 1.51 10 -0.54 11 -0.77 12 -0.7 13 -0.77 14 -0.77 15 -0.7 16 -0.47 17 -0.66 18 -0.85 19 0.28 2 1.51 22 0.58 23 0.28 24 -0.04 25 0.84 26 -0.14 27 0.49 3 1.51 36 0.15 37 0.15 38 0.5 39 0.4 4 -0.56 40 0.4 41 0.5 42 0.5 43 0.5 5 -0.55 6 -0.54 7 -0.57 8 -0.77 9 -0.7 > 9 > 14 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 17 donor 1 18 donor 1 4 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 3 13 14 15 anion 5 4 19 20 21 22 rings 6 16 17 24 25 26 27 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0001D14F00000001 > -13.0859 > 71.157 > 10165383 225 18336275591212503193 11370993 70 18114742637919821949 11595378 159 17240759618666843963 12100795 323 17979067520221773180 12633257 1 18262517108167481128 12769317 202 18118959188009100647 13402501 40 18410579517195961480 14251757 17 18335990752870022640 14957384 54 17095506418570337932 15322687 12 17754731629050056397 23227448 37 18335708251792261079 23526113 38 18342737386219471699 23536364 44 17618798954884275086 23557571 272 17970911291701812003 238 59 17988629835467018870 3187 122 17755862274911695763 35225 105 16953897039063965670 3524813 1 18261120620983987543 508706 21 18335139851229766598 552612 73 17972607581173497681 7399639 24 17766556128971209010 7808743 9 18042132101487186772 > 481.82 8.42 4.36 2.15 0.48 1.29 0.14 -4.04 1.46 0.05 -0.45 0.45 -1.14 3.91 > 949.569 > 288.7 > 2 5 10 $$$$