646964 -OEChem-04192416193D 57 60 0 0 0 0 0 0 0999 V2000 7.9799 -1.5873 1.6418 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -0.3287 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 2.3598 -0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 1.5637 -0.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2671 -1.3649 -0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 0.1637 -1.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -0.3393 -0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 0.6315 -2.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 0.4300 -2.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 2.7505 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 3.0025 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 4.0180 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2443 4.5164 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 5.1137 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 -2.4383 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -3.6840 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 -2.9331 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -4.3709 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9006 -3.9214 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0814 0.5708 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 -0.3921 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 1.4802 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 0.2001 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -0.1508 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -0.5215 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 -1.1130 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -0.2901 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 -1.4732 1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8549 -0.6504 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8324 -1.2419 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 2.6832 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 2.6596 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 2.4824 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 4.1372 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 4.0864 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 4.7850 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 4.8990 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 6.0377 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 5.3496 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -2.0858 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 -4.3442 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.4677 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 -2.1285 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4735 -3.4659 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 -5.4598 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -4.0546 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1193 -3.4368 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5872 -4.7681 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -0.0006 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 1.0385 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -1.3553 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 0.1053 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -0.6697 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -1.3080 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 0.1692 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5983 -1.9337 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8031 -0.4704 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 24 2 0 0 0 0 8 9 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 23 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 M END > 646964 > 1.2 > 1 45 21 58 54 4 46 9 86 64 77 43 26 81 25 36 61 6 85 60 47 39 12 65 40 49 75 83 55 29 57 11 62 42 17 13 27 66 24 72 41 82 76 20 30 84 19 79 16 71 44 69 74 8 22 33 56 50 34 53 67 15 37 78 48 10 73 5 23 52 2 35 68 31 32 3 80 7 38 14 63 59 70 51 28 18 > 27 1 -0.19 10 0.3 15 0.3 2 -0.57 20 0.36 21 0.57 22 0.57 23 0.32 24 0.46 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 4 -0.66 5 -0.73 51 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 0.58 7 -0.71 8 -0.42 9 -0.23 > 11 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 9 24 cation 5 10 11 12 13 14 rings 5 15 16 17 18 19 rings 5 6 7 8 9 24 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009DF3400000001 > 61.9851 > 40.597 > 10074138 170 18199201615830241409 10100884 174 18187920725319633570 10319688 45 18341048618359706079 10622 236 17894898621026002322 11135609 149 17836907264832583487 11136131 41 17118031271902242783 11297750 10 18192138508047552197 11456790 92 18264222460495454867 12106331 60 18342459261697593670 12342043 65 16986066481523728950 12523318 42 18340204094302110304 12549972 3 17128199134001684628 12788726 201 18264510514079641751 12988421 55 17761494686339491157 13540713 5 18041581181864295292 13560911 23 18338220576164730072 13631057 29 18335136496928782674 14068700 675 18334293210075085847 14844126 61 18335707109493997297 15188451 53 18333725840822239894 15324884 4 17201377182134282708 16114785 44 17914906336123418945 16993427 108 18337665434071741611 19611394 137 18201716245866762544 20028762 73 18333447660502839378 21033648 29 17559947720062561180 21130935 74 18263917754040549114 21304303 282 18122052110472083725 21315759 148 18201720609938780246 21585481 151 18119803618274288098 21796203 349 17760406509419975627 22956985 138 17907572880774871993 255183 313 18124900992428629377 32027 91 17978505662124059535 3504750 166 18335699382463163986 3886686 26 17907299849350872590 397830 11 18270951445485901330 4015057 19 15647342977857285934 4144715 1 18200596874653178752 463206 1 18117564144193633851 5028188 123 18262526884842694102 57724786 102 10951234193175292709 613672 6 18272661185909350983 6376802 137 18337676411627654155 653340 110 18340775835969762127 6691757 9 18266739069794532489 6697151 62 18055061315323159927 7288768 16 17270899233955671345 9555976 147 18339924793254299152 96874 4 18113891710700308786 9896288 288 18270400482005994158 9981440 41 17629192719884739029 > 568.49 17.35 6.38 1.65 28.46 4.7 -0.05 -21.25 5.21 -15.91 1.88 1.52 0.38 -2.24 > 1208.669 > 318.6 > 2 5 10 $$$$