52940457 -OEChem-05082412223D 56 59 0 0 0 0 0 0 0999 V2000 -2.8808 2.9105 -0.1019 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 3.5010 1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 3.6828 -1.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 0.2774 2.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -0.3745 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1352 -1.5553 -1.5536 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3646 -0.7042 -2.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 1.4673 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 0.6504 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 -1.0613 -1.4803 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7694 -1.3196 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0282 -2.1876 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -2.2606 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 -0.3901 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9911 -0.4205 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 -3.2742 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -3.3546 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 0.6562 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 0.6334 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 -4.1656 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 2.2402 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 1.8876 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 2.0633 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 1.3581 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 1.5339 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 1.1811 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 0.2419 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -0.3129 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 -0.8032 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7343 -1.1908 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 -0.9101 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 -1.5547 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -2.6714 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 -2.7473 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 -1.7016 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.1321 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 -0.9825 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 -1.0161 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9537 0.0993 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1099 -3.8874 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4942 -2.8193 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -2.9125 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -4.0244 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 0.1596 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 1.3014 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 1.2603 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 0.1550 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -4.8858 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 -4.7479 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 2.0144 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 2.3297 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 1.1092 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 1.4008 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 0.5477 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -0.8744 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6733 -1.6216 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 4 27 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 54 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 52940457 > 1 > 1 17 34 28 8 14 9 7 30 24 32 25 31 26 10 5 12 15 18 20 16 35 6 11 4 22 27 36 13 33 29 21 3 19 23 2 > 30 1 1.45 10 0.96 18 0.36 19 0.36 2 -0.65 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 0.71 28 0.05 29 -0.15 3 -0.65 30 -0.15 31 0.22 4 -0.57 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 6 -0.52 7 -0.52 8 -0.85 9 -0.55 > 8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 5 28 29 30 31 rings 6 11 12 13 16 17 20 rings 6 21 22 23 24 25 26 rings 6 8 11 14 15 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0327CEA900000001 > 59.3837 > 61.011 > 10042902 136 18335699489794726361 10369192 42 12540970747793176141 11135609 201 8790342062069808095 11315621 246 18334576811213719244 11475781 23 11530477827400862946 11545043 162 17988350490979301264 11607047 191 17057266358631293217 12342043 65 18059569238911712665 12522641 68 16740834526538446076 12633257 1 16199027417478194081 12655364 131 13901633943958899501 12988421 55 12175630546890198425 13009979 54 18336266842422416093 131258 43 18338239387657652572 13383661 66 18272100430209990074 13422730 153 16732991942341452358 1361 4 18339363080076963324 13690498 29 17603859010287563293 13782708 43 18130783443802926010 13947920 24 10809612693540568023 14068700 675 18261670458349344145 14117953 113 18337942490102014031 14420673 8 18335418037232368691 14767858 380 17167865257915434584 14856354 85 18410575059009469797 14866123 147 18410008863289653115 14950920 106 14476384019704937079 15131766 46 10954828493674160999 15183329 4 17967813864541095162 15250474 111 17969486127079160314 15352257 5 18130510726386117838 15510800 12 18272369802110759343 15684393 108 17095245834214880418 15799311 1 18265338313729324170 16120349 21 18409171043908783987 17627616 140 17896584125370727651 18927931 339 18411979139990885461 20775530 9 18116696603975835427 21196832 93 18261957478667170570 21307412 95 18337658820417750559 21315759 148 17988917852243534368 21756936 100 9511462234397033769 21859007 373 8070037679445048848 22033318 11 13542197108060949130 229767 8 17755586293541867019 2303208 19 17632009767976157316 23559900 14 18266159777585703641 25122255 55 18343018921320761722 2748736 6 10375877372100510218 2838139 119 8718826483481081602 3862424 121 17896611776322472107 392239 28 15554445240727203705 397830 11 18200860864707420704 4015057 19 16515980194101600060 4073 2 18059008372655706800 4144715 1 18201715128949250712 4435113 14 17986687990785889086 474113 269 17987225816024543679 484985 159 18408315580701476981 484989 97 17987529122235805750 54039377 194 18113628897709102363 58902169 19 17313386665649967222 6201320 77 17273724008086476750 6691757 9 18270122289244595809 6712543 237 16630251415405681943 7970288 3 18263356053236619947 9980921 52 17193469834649302847 999808 66 17418094278938944868 > 591.66 19.9 4.31 1.84 32.42 0.33 0.28 20.31 4.4 -9.02 -0.19 2.58 -0.07 1.14 > 1252.468 > 331.7 > 2 5 10 $$$$