9814348 -OEChem-12232223373D 37 37 0 1 0 0 0 0 0999 V2000 -0.6248 -0.4692 1.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 2.4603 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 3.4607 0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 -0.8430 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 0.0819 -0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 -2.9678 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -1.1690 -0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -1.0721 0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 1.2310 -0.7515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 1.1083 0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3575 -1.6749 -0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8692 -1.5035 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 1.2204 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -0.6277 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -0.1532 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.1308 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 2.4546 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 0.1948 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 0.0076 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 -1.8698 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 0.8559 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -1.6493 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -2.3100 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 -1.6051 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 1.1916 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 2.1860 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -0.0695 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 0.6627 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -0.0259 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -3.0390 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -3.7160 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -1.5613 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 1.0667 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -2.9501 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 3.3459 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3318 1.4791 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 1.9232 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 35 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 9814348 > 1 > 1 471 526 16 73 320 159 312 54 22 10 240 325 164 260 71 148 134 463 82 217 192 6 112 403 286 7 64 337 233 503 401 363 17 597 493 13 340 273 186 540 435 178 380 478 92 2 138 395 198 196 369 608 504 351 96 355 247 12 561 523 47 61 577 390 602 128 228 420 397 154 500 21 392 146 68 326 367 43 222 20 352 428 185 49 5 105 75 272 541 366 35 248 554 440 518 424 501 120 202 589 51 531 11 224 8 97 317 595 130 44 324 155 129 123 95 69 9 162 70 451 344 308 4 349 410 575 305 335 484 32 115 264 477 529 27 576 65 297 91 415 574 612 512 536 360 46 84 348 29 55 584 33 505 485 290 599 496 587 239 263 258 28 > 28 1 -0.57 10 0.36 11 0.33 13 0.18 14 0.57 15 0.06 16 -0.33 17 0.66 18 0.08 19 0.57 2 -0.65 20 0.04 27 0.37 3 -0.57 30 0.36 31 0.36 32 0.27 33 0.15 34 0.15 35 0.5 36 0.37 37 0.37 4 -0.57 5 -0.73 6 -0.99 7 0.03 8 -0.57 9 -0.8 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 9 donor 3 2 3 17 anion 3 7 8 20 cation 5 7 8 16 18 20 rings > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 0095C14C00000001 > 25.0734 > 60.958 > 10906281 52 18270139970991099420 11458722 120 18412548695582649083 11578080 2 17129567201355087873 116883 192 18340774749806675292 12549972 3 18044380662710921681 12553582 1 18268174057412591714 12788726 201 18338798897394075176 13004483 165 18339070502784125466 13134695 92 18200874083883683509 13177829 73 18271529680927618761 14251751 93 17895749587296463941 15099037 51 18409166614816345727 16752209 62 18261957332500684176 17349148 13 17560814242082258603 17980427 23 17059790982370883313 18186145 218 17604136138282694167 18335252 114 18340477895201145149 20626108 58 17844512491312890574 20832881 197 18408603643182145384 21029758 11 18342175565953550472 21250096 35 18413389843484512670 21279426 13 18264486187669473613 21285901 2 18337113367179560622 21478907 32 18195529190704966654 22079108 93 10665238076444095262 221357 26 18409160022558504797 23402539 116 18271802406812893223 23419403 2 17416661631872373000 23557571 272 18130795504134253804 23559900 14 18339921632137295992 23566358 2 18048592625474291943 2871803 45 18410016503572768542 3004659 81 18187086140121684830 3084891 72 18411138017679626943 3084891 8 18267584598441095223 347723 3 17385438804726007656 34934 24 18340483482526075614 5283173 99 18334288730678027604 6138700 20 18337954480606108294 7399639 24 17257656049862978595 81228 2 18267324048924800304 8988823 20 17131824378947790770 9981440 41 17259895746470029737 > 363.21 10.85 2.9 0.85 4.82 1.38 -0.19 -3.02 2.01 -0.55 -0.4 0.12 0.04 0.49 > 737.962 > 211.3 > 2 5 10 $$$$