60193939 -OEChem-05032419063D 57 61 0 1 0 0 0 0 0999 V2000 4.5049 -1.3467 1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 3.8672 -0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 -3.7943 -0.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 0.1753 0.6422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 3.3672 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 0.9440 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 1.0316 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 0.2774 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 0.7209 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 0.6260 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 2.5759 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 0.5053 1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 0.9039 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 1.5787 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 3.0607 0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8450 -1.0126 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8046 -0.6543 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1409 -0.7520 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -1.8609 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 0.1298 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.9600 -1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -0.4190 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 3.7318 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -1.9954 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -1.4493 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -3.0357 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -2.7645 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8896 -3.4511 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -0.8007 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 0.5675 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 1.3357 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 -0.3223 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 2.7590 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 2.9640 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 -0.1004 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 1.5500 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 1.9582 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 0.5665 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 3.4671 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 4.3605 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -1.4270 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -2.9169 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 -1.7833 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1506 0.7894 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 0.7432 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4094 -1.3234 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7238 -0.7167 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 1.4028 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 3.1606 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 4.7427 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -2.2388 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -1.1728 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -4.0645 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 4.2955 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4470 -4.3890 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0381 -2.8987 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3001 -2.9216 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 23 1 0 0 0 0 2 54 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 60193939 > 0.8 > 1 19 10 22 7 9 18 26 23 4 21 11 5 25 6 8 24 17 2 12 13 16 20 14 15 3 > 28 1 -0.57 10 -0.18 11 0.27 12 0.3 13 0.3 14 -0.33 15 0.45 16 0.05 18 0.58 2 -0.68 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.36 4 -0.66 40 0.36 48 0.27 5 -0.9 51 0.15 52 0.15 53 0.15 54 0.4 6 0.03 7 0.18 > 6.4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 4 16 19 20 21 rings 5 6 10 14 17 22 rings 6 17 22 24 25 26 27 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9300000001 > 72.4873 > 66.146 > 10411042 1 18266741458091488375 10622 236 18041827416824551506 107951 10 18125438601441721997 11056379 131 18410579444239741180 11069576 57 16832325378706664247 11796584 16 18197499528922962246 11809386 21 18334856091620767330 11991303 11 18043243544855942541 12236239 1 17532100388628249392 12553582 1 18335413634136191763 12623949 98 17701826707150046526 12788726 201 18261110781287837242 13140716 1 18340197618356838193 13540713 4 18201422701979579520 13631057 29 18341058480068607534 13673619 4 18059863908365657170 13690498 29 18411142454401962574 13757389 114 18263934228353591117 13782708 43 17703507787182655759 13785724 45 18121785186844486931 13911987 19 17974279929215854269 14251757 5 18337959995686494456 14347332 77 18408886247983473478 14415361 349 17555734661671178254 14790565 3 17764026870044332681 14866123 147 18341620291834447211 15042514 8 18411419531859286251 15230672 131 17976544910479095886 15250474 111 18188765034142690474 15324884 4 17845065468484177912 15927050 60 18196651783898675487 16752209 62 18263629715308895689 19427546 20 18335146366884993852 20505436 4 17606408648323679817 20511986 3 17677330507791760836 20693207 138 18202560688024158464 20775438 99 17403722840877280799 21133410 32 15504363688789408410 21279426 13 18264191673805561567 21307412 95 18343861104847613015 21703447 108 18267577086854758264 22393880 68 18410013196473837094 22849339 104 18340209561774307764 23379529 103 18269279130575136390 23559900 14 18272082752630527512 244849 19 17631711825704509464 24771750 20 17255678591476397797 255183 451 18124034800261427375 3004659 81 18188488094144769246 3103668 31 18334283263975554821 335352 9 18411699911893877135 44062 13 18341050727140889822 4409770 3 18337392626486344133 484985 159 17631187306934128514 508706 21 18342456993654024839 59755656 215 18341327782680733599 59755656 520 17914340074249299193 6823239 73 18273208699881737370 6898599 12 18261395494796827564 70251023 43 18264775548137697689 7237137 82 18260548900886676580 7970288 3 18268712890418674047 86090 222 16629427842525954854 > 543.68 13.05 4.71 1.32 15.51 1.48 0.3 -12.02 -5.48 -9.2 -1.16 1.85 0.17 0.75 > 1179.38 > 295.6 > 2 5 10 $$$$