6993104 -OEChem-12282218243D 37 38 0 1 0 0 0 0 0999 V2000 -0.4779 0.6190 -2.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -2.8379 0.5948 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1742 -2.8808 -1.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -0.0793 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 3.2121 -0.5587 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3160 0.4617 -0.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7214 0.1307 1.5151 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9565 -0.8148 1.4673 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 1.2334 -0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 1.9547 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4200 2.0765 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -1.2635 -0.4856 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3230 0.7700 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -1.5628 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 0.9071 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -0.4120 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -2.4456 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 0.1344 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 0.2548 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7504 -0.5898 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 1.1321 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 1.9096 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 2.1710 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 2.9889 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -1.0589 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -1.8228 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 -2.4452 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 0.0871 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 3.1911 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 3.3593 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 4.0374 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 0.8225 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 0.1871 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -0.1367 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 0.1031 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 -1.1447 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 1.7449 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 32 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 34 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 21 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > 6993104 > 1 > 3 151 179 252 385 577 111 461 98 401 79 347 123 708 27 523 464 543 310 591 414 25 260 626 216 198 372 490 213 558 286 462 109 560 99 724 110 254 53 345 253 4 349 58 647 2 115 128 188 317 206 596 35 43 8 336 263 189 61 425 614 32 703 227 72 449 502 390 378 693 199 41 366 5 193 248 127 532 71 410 117 82 20 732 363 291 81 211 36 328 296 21 11 721 12 168 153 548 47 187 225 379 55 75 240 86 588 404 140 727 566 154 635 369 44 391 563 569 22 723 124 427 447 93 340 388 46 175 205 312 234 424 19 245 14 176 171 552 64 274 129 13 408 262 10 295 485 7 170 580 429 165 173 445 305 402 48 222 226 642 545 191 231 156 24 307 1 33 362 315 718 103 125 29 210 147 506 51 45 135 > 31 1 -0.57 10 0.56 11 0.18 12 0.19 13 0.57 14 0.18 15 -0.33 16 -0.33 17 0.91 18 0.08 19 0.08 2 -0.9 20 0.04 21 0.04 28 0.37 29 0.45 3 -0.9 30 0.45 31 0.45 32 0.27 33 0.15 34 0.27 35 0.15 36 0.15 37 0.15 4 -0.73 5 -0.85 6 0.03 7 0.03 8 -0.57 9 -0.57 > 8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 3 2 3 17 anion 3 6 8 20 cation 3 7 9 21 cation 5 6 8 15 18 20 rings 5 7 9 16 19 21 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 006AB4D000000003 > 25.9646 > 66.026 > 10074138 170 18051384530769891410 10906281 52 18261689073455386965 11132069 177 18411700993212746623 12011746 2 18410577300871634360 12400796 359 18335430023594093599 13083527 12 17458915923894036133 13140716 1 18121774191411431808 13583140 156 17168962553155638348 14026960 21 18338513037166162164 14081887 123 18191024504324471265 14178342 30 18118697521395451613 14223421 5 18123191190815321117 14251751 18 15720537502043009265 14251757 17 10015571792518407718 14341114 328 17275111609029912835 14787075 74 18202278143178552153 15375358 24 18188208676921227093 15475509 84 17175759974140858131 17834072 14 17095527275116123521 17980427 23 17822301175484575397 19784866 170 18339367357600970661 20261772 1 18411419539969302834 204376 136 18272932725898523011 20465049 17 10159696876963447161 20681677 274 18045496413773670914 21202864 24 18271806886163563478 21524375 3 18270677567948004418 22079108 93 17774999128389221779 23227448 37 18127687343391737712 23559900 14 17975410218092800246 2637199 183 15339120130412194532 3084891 72 9151179739852904765 350125 39 18337392626581341430 458136 41 17988089889395903878 474229 33 18411981372993986759 49207404 50 18339642235475928418 5283173 99 17751628863314063029 633830 44 17346044359258670296 6438718 38 17987512796331312142 6442390 28 18272936042009103006 81228 2 18052796312173500726 9709674 26 17834956374073535847 9882013 296 18260550008856142584 > 384.68 8.93 2.88 1.34 1.53 0.64 0.08 -2.18 -3.5 -0.27 0.77 0 0.19 0.67 > 809.344 > 219.4 > 2 5 10 $$$$