10077130 -OEChem-05052415273D 69 73 0 1 0 0 0 0 0999 V2000 -9.0984 0.3799 2.3055 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -4.6451 1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -5.5283 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3626 3.2931 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0262 2.1146 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 2.2303 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -0.1238 0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -0.4642 -0.0205 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4965 -0.9319 -0.4318 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2148 -2.8589 -0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0097 -1.3522 -0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6553 -3.3161 -0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7164 -2.3986 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 1.0291 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -0.0555 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -3.4072 0.9568 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3929 1.4228 -0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9948 1.8966 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -4.6282 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 -0.9212 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -3.7460 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -0.4669 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 2.5076 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -0.0251 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 0.4433 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6691 3.6610 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 0.8477 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 0.2785 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 0.7669 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3339 4.5236 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4976 1.1796 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1656 0.5685 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 2.1911 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4596 0.9674 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4230 2.5898 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0882 1.9779 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -0.5645 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -0.8420 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -3.4140 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -1.2222 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -3.4812 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7067 -2.7262 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -2.5000 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 1.1619 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 1.3939 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -0.3883 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 -0.1861 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -2.7611 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 1.5436 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 1.8810 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 2.9397 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.9185 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 -4.3328 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -2.8671 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 -4.3736 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 2.5805 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -0.4321 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 0.4981 -3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 4.2205 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2647 2.7569 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3252 1.1935 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 0.2063 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4098 3.9839 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7399 5.4231 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3367 4.8235 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7250 -0.2397 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6391 2.7140 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9107 3.3812 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0952 2.2892 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 23 2 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 6 56 1 0 0 0 0 7 24 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 20 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 22 2 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 10077130 > 1 > 1 64 62 12 30 36 37 17 24 23 68 70 45 15 55 26 50 29 65 47 39 53 5 58 38 51 71 8 6 16 33 57 19 32 3 14 7 9 20 61 41 49 66 43 40 28 10 69 63 18 44 11 56 34 60 72 52 13 48 25 59 35 4 21 22 42 31 67 54 2 46 27 > 35 1 -0.19 11 0.14 12 0.06 16 0.28 17 0.3 19 0.66 2 -0.43 20 -0.29 22 -0.18 23 0.78 24 0.34 25 -0.15 26 0.28 27 -0.15 28 0.16 3 -0.57 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 4 -0.43 5 -0.57 52 0.15 56 0.37 57 0.15 58 0.15 6 -0.73 61 0.15 62 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 > 8.6 > 9 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 10 12 16 19 rings 6 31 32 33 34 35 36 rings 6 7 24 25 27 28 29 rings 6 8 9 10 11 12 13 rings 6 8 9 14 15 17 18 rings > 36 > 7 > 0 > 1 > 0 > 0 > 1 > 4 > 0099C3CA00000001 > 86.0908 > 45.847 > 10165383 225 18113912524617903238 10411042 1 17762618383371183822 1200032 147 18335135423751253520 12098696 120 18411421717655521940 12539765 74 18272655679781882964 13008946 119 18270677692612423738 13008946 335 18260828224527974794 13248334 5 18339358540661489670 13533116 47 18263929835192299351 13782708 43 17750799831915841367 14017579 70 17240779418292597587 14565420 104 18334856099851823730 15131766 46 18271229591452124541 15152005 77 11963653535297289664 15419008 91 17749945541556406405 15439362 3 18410570670154415878 15685185 35 18271807998629087536 1577012 14 18059850675756008829 15890870 6 18412263978233548144 19302320 297 18187644760733150652 19304671 126 18060429010487804948 19309040 13 18273207616643306367 20505436 4 18131629010503418991 21033648 29 18113622304396271486 21130935 74 18262527975558528603 21781055 127 15984549884626179975 23522609 53 17703231716107759441 23523787 8 15410895193355089700 23523788 1 13912864403808069656 23729398 52 18265897952796541550 24771293 8 18334292110780054917 3178227 256 18263075531774511738 3411729 13 18411698759856419118 397830 11 18261399932357074703 4073 2 18334860524406727187 4112364 45 17968365784933819386 437795 51 18261399884553856463 4516262 110 18411691085055965933 4760202 70 18342727539125851607 5109719 28 18408889529422903105 5385378 56 18410009918754530916 58083652 198 18197214755691053777 58260988 587 18409730630090831850 6698420 124 18340487868009470680 > 700.15 27.97 6.32 1.38 24.42 6.23 0.01 -45.6 9.49 -17.19 1.92 2 -0.17 2.11 > 1509.373 > 385.4 > 2 5 10 $$$$