9570512 -OEChem-05231312143D 63 67 0 1 0 0 0 0 0999 V2000 -8.2852 0.8554 -1.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -0.3495 0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 3.2683 -0.5315 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4970 2.0621 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8766 -0.8777 -0.1751 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6378 1.2607 -0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 -1.2744 -0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 2.1750 -0.2339 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1569 0.1408 -0.3122 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.9625 1.0418 0.1159 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0663 0.1842 -0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8842 0.1960 0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2120 -0.7273 -0.2736 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4202 -0.6731 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9843 1.3079 -1.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2755 -1.5384 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 2.0632 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -1.5982 0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8388 1.0781 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0045 2.3338 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 -0.7305 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 0.2444 2.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.6543 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -2.6687 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -2.3575 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -0.5595 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -2.2670 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -1.3711 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -0.2095 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 1.0243 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -1.3293 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 1.1410 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 -1.2128 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 0.0223 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4566 1.6166 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 -0.4237 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -0.0545 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 -0.0294 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1672 -1.3172 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5602 1.7814 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -2.3281 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 -2.0420 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 2.9816 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 1.6624 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 1.6707 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 1.7911 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9080 2.2469 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9917 3.3520 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3610 -0.1624 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5954 -1.3183 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 -1.4440 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -0.3607 2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 0.9222 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -2.2459 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -3.4348 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -3.1902 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 -3.0580 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1968 0.1858 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 0.1522 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -2.8550 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -2.2947 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 2.1029 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8057 -2.1051 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 58 1 0 0 0 0 2 7 1 0 0 0 0 2 29 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 28 2 0 0 0 0 8 30 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 2 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 M CHG 4 3 -1 5 -1 8 1 9 1 M END > 9570512 > 0.8 > 2 11 12 9 7 6 8 14 5 10 13 1 4 3 > 30 1 -0.68 15 0.28 18 0.28 2 -0.02 22 0.14 23 -0.28 25 -0.29 26 -0.14 27 -0.14 28 0.42 29 0.08 3 -0.52 30 0.13 31 -0.15 32 -0.15 33 -0.15 34 0.13 4 -0.52 5 -0.52 57 0.15 58 0.4 59 0.15 6 -0.52 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.51 8 0.91 9 0.91 > 5.4 > 14 1 1 acceptor 1 1 donor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 5 10 11 15 17 20 rings 6 10 11 12 13 14 16 rings 6 12 13 18 19 22 23 rings 6 18 23 25 26 27 28 rings 6 29 30 31 32 33 34 rings > 34 > 6 > 0 > 1 > 0 > 0 > 1 > 1 > 009208D000000002 > 124.3283 > 71.317 > 10 15 13551193277327320955 10290309 65 11747477441573283776 10670039 82 18272086068208188625 11135926 11 16486980592019477087 11315181 36 17846502555819063906 13540713 5 13769649814223546499 13690498 29 17488165171741478767 13811026 1 18334297565325106175 13914758 101 18413107247421123938 14068700 675 17275102842733071921 14117953 113 18341615897597944708 14294032 229 17417261913844886521 14767858 380 17847055567819438089 14856354 85 17703784843549947031 15064981 113 17274837860842111028 15064981 194 18263660613081881891 15142383 8 18186522103826055708 15183329 4 18410852157398648520 15276724 80 18186794747743734644 15320295 40 16773794767192898712 15461852 350 17132116862162953876 15537594 2 10953457453184523176 15604295 49 18270955873730013632 1577012 14 18412822478115053890 16087824 20 18409168771301930724 18335252 114 18410567366680889748 18608769 82 9151168745084702172 18681886 176 17988634216149226715 19302320 297 18336558127104814257 19611394 137 18043262425943736723 20105231 36 12324239439415874408 2026 5 13326311225710073724 20511986 3 18201430433162765872 20715895 44 18413389817266199019 21033648 29 17023181690957941504 21298829 104 18342745074443488640 21792934 111 18410566294384640272 21792961 116 17989207049624651583 21795232 338 13696166136460907832 23559900 14 17417518245945499825 23576562 1 18129654347760037404 249057 3 18412826902115608282 2838139 119 18408040715146905925 3004659 81 18343298180679514176 335352 9 18411702089136204652 3552219 110 12685096952102146078 3633792 109 18201442433159349158 4017518 198 17418099819785218902 4073 2 17895198865542332202 4144715 1 17897736580885579514 4325135 7 18131631175667718517 4353968 344 17059784295834289966 44880168 125 14418123020310132138 44880568 143 15410900639030359216 484989 97 17845366812216943923 504579 68 18131637781459418550 57724786 102 17313393395420940100 58902169 19 18343013402419408908 59682541 35 8646763392401908366 6009941 240 17748834029304344674 6201320 82 18119812405302758613 6328613 192 18336551620597989196 6371009 1 18272654523914012112 6691757 9 17203338835738286138 99344 41 18272651216841688102 9953998 17 13551193273728497677 999808 66 10231747916765490557 > 649.55 24.68 2.62 1.28 25.53 0.54 0.23 10.63 -6.39 -0.5 -0.21 -1.86 -0.13 -0.77 > 1417.466 > 350.7 > 2 5 10 $$$$