11949652 -OEChem-05052413273D 60 64 0 1 0 0 0 0 0999 V2000 7.6733 -0.6990 2.1617 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -0.1324 -1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -0.0510 -0.5223 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 1.9970 -1.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -1.0462 -0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 -0.2345 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 -0.5928 0.1606 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -1.1803 0.2775 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 0.9111 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8284 0.3409 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 1.1118 -0.0862 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2612 1.4010 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 0.5485 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -0.5391 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -0.4647 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -1.5885 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 0.1965 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -1.4577 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -1.1336 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2852 0.2419 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6579 -1.9083 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -2.6974 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3509 -2.4658 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 0.7849 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 -3.4566 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 1.3086 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 1.6104 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 2.6849 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 2.9866 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 3.5238 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 1.7822 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 0.4960 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -0.7367 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 1.7487 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 0.5829 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 2.1593 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 1.4400 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 0.8665 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 -1.0365 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 0.2882 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 2.1353 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -1.2673 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 0.0377 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 -1.8843 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -2.4886 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8763 -0.5114 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 -1.8011 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 0.0845 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5332 1.3069 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6544 -2.3101 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 -2.7304 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 -3.6323 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 -4.4623 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 -3.2092 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9049 -3.4855 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 0.7011 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3055 1.2235 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 3.1001 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0934 3.6404 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 4.5946 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 17 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 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 11949652 > 1 > 1 101 106 44 76 55 29 22 53 64 58 52 100 40 75 95 107 89 38 59 65 24 91 78 66 69 27 37 39 71 105 14 63 68 48 62 54 25 77 42 11 32 87 99 57 72 97 61 46 19 60 73 47 108 34 6 98 35 80 93 13 94 81 16 50 20 83 79 7 45 102 56 104 21 51 10 5 9 82 8 88 74 18 41 49 26 96 86 15 67 4 92 103 17 3 43 23 90 84 33 70 36 30 28 12 31 2 85 > 36 1 -0.46 11 0.33 12 0.27 13 0.27 14 0.27 15 0.37 16 0.37 17 0.57 18 -0.07 19 0.3 2 -0.57 20 0.53 21 0.23 22 -0.15 23 0.11 24 -0.02 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 4 -0.9 41 0.36 5 -0.82 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 7 0.59 8 -0.71 9 0.27 > 8.2 > 11 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 cation 1 8 acceptor 5 1 6 19 20 21 rings 5 4 9 10 11 12 rings 5 7 8 18 22 23 rings 6 24 26 27 28 29 30 rings 6 3 5 13 14 15 16 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00B6565400000001 > 86.943 > 55.826 > 10 15 17560795559496624048 100830 39 18340206297631382680 10299344 5 18113621179842788078 10319926 262 18272082803758334160 10411042 1 18196935698875837003 10675989 125 8034848337916486131 12107183 9 18048034073672915667 12166972 35 17896040021880701277 12236239 1 18260269676230079764 12596602 18 18411978079376634984 13073987 5 18338234972588968652 13583140 156 17489304187480825831 13782708 43 18201725093098725286 14118638 360 18263371454936628644 14251764 18 18187083984169083620 14347332 77 18341055215476698839 15021287 119 17676494929850856068 15183329 4 17749108898742958506 15326921 28 17975682896988292092 15419008 42 17915748561190980078 15439362 3 17909553853094229677 1577012 14 18261119590534818948 15799311 1 16877949308805601466 16067689 68 18191009111852643322 16096371 109 15697995194782242198 16120349 21 18261955133788593438 16990366 60 17834393798168547451 17844677 252 18339651138721892340 21033648 29 16702031859007919765 21130935 74 18410006625227323754 21136928 126 15680288341216727272 21315759 40 17894348899671650206 21585481 151 18338796707599967018 21814621 53 17846215510834467626 21859007 373 17916862418500692808 23081809 10 17967541185672691964 23522609 53 17823443555513456756 23559900 14 18058185928735076655 23569943 247 17023728036515303306 249057 25 18187936113384743924 3383291 50 18335418023403721962 3504750 166 18341324565449938535 397830 11 17988353858697560232 4197921 191 18261961872149552764 42767 46 18113609106363075066 44317340 157 13407090202014321030 5104073 3 18411411839620955656 559249 180 18409449171940055607 6009941 240 18200872877461623000 6086070 43 17604410968860927301 6299153 45 18262800649260682344 77296 10 18272375230869987970 9831232 110 18200886063739670750 9896288 288 18410018711286218507 9965369 4 18334858303222482128 9981440 41 18339371781950022947 > 585.48 21.15 3.38 1.42 30.03 0.19 -0.09 -8.17 6.66 -8.46 0.58 2.39 0.26 -1.91 > 1246.507 > 330.6 > 2 5 10 $$$$