46907749 -OEChem-05082402273D 40 42 0 0 0 0 0 0 0999 V2000 -1.3295 -2.7571 -0.1042 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 0.1094 0.8601 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 0.9977 -1.1096 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 2.1402 0.6622 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 0.6145 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -0.5399 -0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 -0.3294 -0.2217 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1479 2.5931 0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4931 0.6005 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2725 -0.9010 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 1.2789 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 -1.2480 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9711 0.9174 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 1.2491 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.0598 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 -1.1641 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -2.5127 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -0.6484 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -1.3278 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 0.5327 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 0.3551 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 -0.8260 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 1.0345 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 0.8911 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 0.7477 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 -1.3656 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 -1.3568 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 0.9454 -2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 2.3688 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 -2.3373 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 -0.9868 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 1.3672 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 1.3498 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 3.1355 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 3.0878 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -3.3578 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -2.2407 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 1.0775 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -1.3679 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 1.9548 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 46907749 > 0.8 > 1 25 19 27 14 20 7 12 9 8 18 6 22 29 28 2 15 10 21 16 3 13 17 5 23 11 24 26 4 > 29 1 -0.08 12 0.37 13 0.37 14 0.57 15 0.46 16 0.17 17 -0.11 18 0.05 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 1.16 3 -0.34 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 5 -0.57 6 -0.82 7 -0.57 8 -0.8 9 0.06 > 5.2 > 6 1 5 acceptor 1 8 donor 3 6 7 15 cation 5 1 7 15 16 17 rings 6 18 19 20 21 22 23 rings 6 6 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC16500000001 > 53.8455 > 30.446 > 10 15 17748829617845514201 10354089 29 17821446863808213494 10906281 52 18041289850222287830 11089746 13 18271800267892792820 12236239 1 18187359956913204650 12390115 104 18342464742160122027 12555020 224 10447918457064705053 12596602 18 16008745797040409520 12788726 201 17774724164667659760 13167372 99 18411417285148454304 13631057 29 18270955869503481599 13668630 136 8934998166189051129 13685833 64 9871462145382542805 13782708 43 12396290461605063264 13785724 45 17832135027369772442 14123256 34 8646765621025951157 14251752 14 14333132940056532157 14251764 18 18260829319554412303 14341114 176 17894913992507654159 14508225 48 11239996750552195891 14849402 71 17605285158284010644 15183329 4 18341892987159571744 15188451 53 14490484114386549329 15475509 35 15720226172780617010 15519825 34 16154001265105989353 15778101 99 18342178860641670911 17349148 13 12396595000967493011 17780758 139 12829484836367510007 17980427 23 18186803603987398383 18222031 100 8646764482701342935 20281389 69 18334007311577524356 20621476 66 18341897393690301465 21033648 29 18200582718176837840 21150785 3 16773791507454989773 21236236 1 18338514244316333687 21421861 104 17604692393200019490 21637258 2 7925912560529299070 21756936 100 18343013419720973791 21774942 28 17417817184597229112 22224240 67 18333452037115822019 23081809 10 18342727507890123775 23198884 109 16630809911155542127 23402539 116 18342167912342856894 23559900 14 18130784611965173008 2838139 119 18272364286939974261 2916195 48 18201152243113323992 293599 30 18410572898841496310 312425 54 16153713068663949401 351380 3 8574710195825006593 3545911 37 18409165532811615262 397830 11 14924238186520028476 4015057 19 11671484738717624311 406291 66 12180716956954149505 4073 2 17822014241662596562 4340502 62 16443346460032855522 445580 204 17703515406449065545 465052 167 10809353217159019643 5104073 3 18187082841112204259 5385378 56 18336829689090939482 542803 24 18202561769986606023 543368 44 18202282481902688025 5718773 13 8141787380025856137 59682541 35 18261119595462269651 59682541 52 16773525373948441150 5969126 39 18125434470132349023 59755656 520 18335977640372428166 636775 72 18198899395956217480 7226269 152 18131635582151469545 7808743 9 18410569608817504235 7970288 3 8502367828370995561 999808 66 12391222881807218613 > 455.12 18.11 2.35 0.99 6.14 0.61 -0.11 -12.25 -3.06 -1.15 -0.11 -0.55 -0.26 -0.75 > 971.138 > 256.2 > 2 5 10 $$$$