46449728 -OEChem-04232423473D 50 53 0 1 0 0 0 0 0999 V2000 -4.6261 2.3005 -1.5664 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -0.9820 -2.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8368 -0.1335 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 0.7343 0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 0.3508 -0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -1.6295 -0.7577 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 0.1667 -0.5936 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3176 0.5184 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 -0.6628 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 0.0199 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 -1.0681 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 1.9540 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -0.9026 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 1.4213 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 1.4424 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -0.2428 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 -0.2051 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 1.1924 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 -1.4355 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 -1.7519 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 -1.5186 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 3.1437 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 1.9981 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -2.4678 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 -2.8864 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 -2.6531 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 3.1773 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 3.4569 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 -3.3370 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 -0.0192 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 2.1240 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9913 1.8235 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 0.8723 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.8260 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 2.3687 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 1.9538 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 -1.4112 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 -1.0006 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 4.0413 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 3.3565 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 2.9775 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 1.6013 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6899 -2.8382 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0274 -2.0213 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -3.3092 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -3.4187 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2997 -3.0024 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 3.7897 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 4.2850 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -4.2198 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 14 23 2 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 17 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 46449728 > 0.8 > 1 52 32 94 79 85 72 29 68 96 93 81 108 64 22 23 83 41 113 36 66 88 16 49 103 105 12 112 109 5 75 44 42 71 59 78 62 69 57 21 67 3 106 37 107 92 111 26 25 90 101 15 20 110 65 63 39 89 2 82 77 19 28 76 50 9 86 43 55 34 56 24 40 104 33 99 38 18 80 53 70 30 13 10 60 17 31 100 95 7 48 11 74 58 91 35 87 8 73 4 47 98 46 14 84 27 102 61 54 6 45 97 51 > 40 1 -0.08 10 0.09 11 -0.14 12 0.3 13 -0.15 14 -0.14 15 -0.15 16 0.54 17 0.63 18 -0.15 19 0.39 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.06 25 -0.15 26 -0.15 27 -0.15 28 -0.11 29 -0.15 3 -0.57 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.48 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.63 7 0.62 8 0.12 9 0.18 > 6 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 14 23 27 28 rings 6 11 20 21 25 26 29 rings 6 4 6 8 9 17 19 rings 6 8 9 10 13 15 18 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02C4C44000000001 > 73.463 > 40.627 > 10319926 262 18408609149314485303 10835480 77 18341324522869367748 11405975 8 18410013199866938817 11545043 162 18411982459620673826 11796584 16 18262522477351757294 12128747 34 18340204081485741199 12616971 3 16588319262609096278 13073987 5 18411979200136160864 13583140 156 18201717370900111439 13782708 43 18409452500962365910 14790565 3 17838327837977401400 14844126 61 18409732898392694507 15064986 266 18411705392082197021 15348495 7 18410293605760809208 15361156 5 18412265008866807700 15537594 2 16588024571975733226 15799311 1 17458336404083315850 17844677 252 18341617048585544724 21033648 144 18339916018325150173 21033648 29 17917134057363563856 21133410 52 16686541166217912286 21315759 148 18335984267817617650 21623969 137 18341613771974183098 22122407 14 17418372476138931345 22956985 138 16821087292271468147 23522609 53 17532113647535099924 23559900 14 18340767018749458734 24771293 8 17458917028644831812 255183 313 18265635229815025777 2838139 119 17986948562235819213 312425 54 18260264106084842906 3418910 222 17969793075159432340 4015057 19 18059841853872505761 4073 2 18408042896969095874 4144715 1 18408610279054590080 5104073 3 18411133632654889032 5364581 5 18338237188375693577 5969126 39 18272079553174999119 59755656 520 18262515872066239005 6009941 240 18338515240452697648 6698420 124 18126854798731790521 90127 26 18343305872580929558 9981440 41 17845936204926640629 > 573.97 17.59 4.1 1.39 15.14 0.65 0.03 -0.12 2.39 -6.06 1 -0.92 -0.25 3.24 > 1237.75 > 317.1 > 2 5 10 $$$$