20923743 -OEChem-05132401343D 49 51 0 0 0 0 0 0 0999 V2000 7.4461 -3.2494 0.0991 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 2.2579 0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 0.0420 0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.6817 -0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0013 -0.0896 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 0.6333 -1.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 0.3017 -0.7804 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 0.3592 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 1.7693 -0.7045 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 1.4958 -0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.6373 -1.5638 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 0.6236 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -0.3964 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 0.1735 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 0.2877 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 -0.4641 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 0.0187 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3667 0.0464 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 0.9755 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6301 0.1070 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 -1.2878 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 -0.2695 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7682 -0.1484 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3382 0.6259 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -1.6376 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3796 -0.5248 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6429 -0.4642 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -0.6807 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 3.1764 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1218 -0.3620 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -0.0954 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 1.6225 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 0.5253 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 1.3331 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7364 0.3526 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -2.0762 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -2.3951 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -1.8896 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2998 -0.3355 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0262 1.3657 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2823 -0.7708 3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4841 -0.6737 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 -0.9390 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8305 3.3083 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 2.8334 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 4.1412 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0991 -1.3887 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2114 0.3771 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0201 -0.2708 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 20923743 > 1.4 > 3 7 48 44 31 51 24 33 46 35 60 41 54 55 39 25 15 14 38 57 21 27 32 11 37 52 42 36 20 4 26 30 13 10 40 61 56 50 17 9 45 19 28 6 2 59 58 23 22 1 12 49 16 29 47 43 53 18 34 5 8 > 41 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.72 17 0.12 18 0.12 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 33 0.37 34 0.37 35 0.15 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 9 > 11 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 17 19 21 24 25 28 rings 6 18 20 22 23 26 27 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013F455F00000003 > 95.3472 > 55.822 > 10 15 18409167739902559517 10369192 42 12319739142644935801 10533779 47 18335995194441564747 106641 1 18343299275305466911 10816530 90 13182726070963648018 10883706 142 15195565689008545070 11456790 92 17632573830241797642 11638347 137 18410856542586956227 11719270 70 17530967981518854106 12758862 56 16009035021198425257 13540713 4 17983299222548945997 13540713 5 17983288519474639613 13885169 127 17603301523775460221 14068700 675 15213301919898360647 14251764 18 17203610398183016145 14344974 52 10951756483838886725 14849402 71 17632292445021920497 15065858 18 18261107492423861415 15183329 4 12973604434572983745 15301273 46 18186799166758484677 15419008 91 17241027899362130013 15510794 2 17895189974838358754 1577012 14 17418086650766057140 15840311 113 18131353037939138732 16120349 18 18272083933276924749 1754911 235 10087639278941736835 1818759 1 15791738486170317289 19841028 212 16588295030351092786 20105231 36 18339928117891815390 20554085 129 14692569918764693230 21150785 3 12612755709464146534 21267235 1 18339922620385624878 21792934 111 18260264149018925613 22224240 67 18273214201276277543 23522609 53 17774164646662535308 23576562 1 10159110837260665835 3004659 81 15285363928777481110 3092352 35 16487252175264206662 3178227 256 18412262839760324110 3383291 50 17531252772669156411 3711267 37 14692579840398103947 397830 11 17749953391938932028 5219985 9 13984659252483199071 5283156 175 14201394984840229077 5470011 282 7853851685252226523 5758199 1 16988844977688179887 59682541 35 18273213118880975123 59682541 52 8935006971241058356 6126387 218 18341613690854867393 68570916 9 18198901590098163631 9689198 14 12247684859588514473 > 565.89 31.53 2.1 1.38 35.46 0.18 -0.21 -7.95 -12.16 -7.23 0.02 1.36 -0.1 1.48 > 1204.388 > 315 > 2 5 10 $$$$