16222640 -OEChem-05042415143D 41 43 0 1 0 0 0 0 0999 V2000 2.5131 -1.2829 -0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 0.8610 1.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 0.0160 0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2169 0.9640 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 1.8581 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 1.6448 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -0.5693 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -1.3419 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -1.4629 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -1.3109 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -1.4334 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -1.5278 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -1.3715 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 -1.4941 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -0.1724 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 0.3901 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 0.5127 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 1.6378 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 1.7601 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 2.3227 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 -0.7965 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 0.4350 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 1.5769 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 1.5740 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 2.9043 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0560 1.0871 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3602 2.5930 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6739 0.2915 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -1.2552 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 0.2551 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -2.1502 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 -2.0624 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -1.2692 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -1.4576 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 -1.3531 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -1.5655 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -0.1333 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 0.0854 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 2.0758 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8465 2.2936 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5327 3.2941 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 34 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 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > 16222640 > 0.8 > 1 54 69 16 55 15 41 17 63 66 4 25 22 65 23 43 20 53 24 3 27 60 31 62 40 2 59 5 67 18 29 49 68 14 46 48 38 36 33 21 47 11 58 50 34 52 51 45 35 57 42 32 7 64 13 8 26 12 61 6 39 30 9 19 37 44 10 56 28 > 28 1 -0.36 10 -0.15 11 -0.15 12 0.29 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 28 0.36 3 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 6 0.27 7 0.28 8 0.08 9 -0.14 > 6 > 6 1 1 acceptor 1 2 cation 1 2 donor 5 2 3 4 5 6 rings 6 15 16 17 18 19 20 rings 6 8 9 10 11 13 14 rings > 20 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00F789B000000001 > 49.4812 > 30.446 > 10378564 45 18060148605195269278 10498660 4 17918279766134205746 105312 117 17846500356685181654 10591671 39 18202280346971665343 10670039 82 17988933236489639736 11089746 13 17846490448886407474 11796584 16 9006792981084320850 12390115 104 18336555979114185719 12422481 6 17749102279887132788 12596602 18 15864073195329517512 12633257 1 16805883013226871158 12670546 177 15482666883734830435 12760667 363 8430315736196313769 12892183 10 16878226368423945771 12969540 114 17418374713942959782 13103583 49 12901833766305215741 13167372 99 18334853931658002840 13675066 3 16805608014813416523 14123255 352 18408603647693370789 14123256 34 8358261475401310360 1420 369 8574709104855801572 14216079 64 9078820889131725289 14251751 18 9079117747973875756 14251764 38 18197217155549403240 14739800 52 18337093610425067976 14848178 5 9439402406564564068 14950920 106 15140965083802855244 15163728 17 18130238072638918639 15183329 4 16773802476389805508 15188451 53 14490485226683008249 15209294 21 17749106690554826887 15238133 3 18113623417531377148 1601671 61 18412825798393708048 17349148 13 10087643736273946168 17780758 139 13117996682810419111 17870717 6 13542457645240253193 193927 3 8502655921854710362 20281389 69 18410009953293636912 20398071 356 8718562635356738936 20567600 247 10807933752222531588 21033648 29 17168705207568804797 21401589 2 18335430049743588971 21637258 2 9007056837989106219 22393880 68 14835828544375061827 22956985 138 16747351839110691395 23379529 103 12462128178716121509 23559900 14 17986957349586179350 270888 7 18340486647933167345 2748736 6 18411410705106141080 2838139 119 18273208677684467256 2916195 48 18333733503038225035 312425 54 14346066495382092612 316301 35 8069156935612474517 33382 64 9655570833475755134 3472631 163 18337107865859275381 351380 3 9223230758285242540 4015057 19 13973679598504734498 4259306 186 11672063038440321988 44062 13 10015598189550997755 474113 269 12324252698149112273 5104073 3 17749107768475574491 57724786 102 18124883361133749755 633830 44 18337951190761542407 6431902 208 9655578504351305060 76465 3 8430308031051300043 7808743 9 18410008832275426611 > 400.74 14.69 2.4 1.4 11.05 0.63 -0.05 13.47 0.47 -0.91 -0.16 -0.46 0.06 -0.42 > 852.418 > 223.6 > 2 5 10 $$$$