70335576 -OEChem-03192404543D 69 71 0 1 0 0 0 0 0999 V2000 -0.5050 -0.5275 -1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.9520 0.3319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 1.8031 -1.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 -0.8837 0.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -3.3970 0.5523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 2.5747 0.1137 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0036 2.1014 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 1.1477 -0.4379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4380 1.4955 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 3.8929 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 1.9706 0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3775 -0.3208 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 0.8665 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 4.3617 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 3.2858 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0181 -0.0596 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3785 -0.8468 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -1.3007 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7310 -1.1661 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5954 -1.6195 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5902 -2.1336 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -0.1636 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -0.1301 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 -1.1953 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 -2.1355 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -0.9995 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -2.4009 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0924 -2.0010 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 -3.1704 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 2.7906 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 1.6515 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 2.9873 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 1.2172 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 0.6042 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 4.6735 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 3.7675 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 2.1716 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 0.6281 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.4513 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 1.8218 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 4.6293 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 5.2692 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 3.6461 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 3.1281 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 0.4164 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -1.0072 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9798 -1.7515 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 -0.1049 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5907 -0.8933 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 -2.2342 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1993 -0.2371 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3984 -1.5964 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4677 -2.3678 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9979 -0.7170 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5675 -2.2872 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2573 -3.1104 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 1.3761 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 1.2166 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 1.9039 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 0.2482 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 -0.6096 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 -0.5523 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 -2.1975 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 -2.2081 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -2.9486 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 -0.0721 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -2.6136 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1497 -1.8705 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2836 -3.9822 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 2 57 1 0 0 0 0 3 8 1 0 0 0 0 3 58 1 0 0 0 0 3 59 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 4 62 1 0 0 0 0 5 27 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 2 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > 70335576 > 1.2 > 1 47 66 23 115 93 74 39 104 68 109 19 42 103 122 50 75 70 111 41 80 113 12 72 25 27 15 125 69 62 87 126 101 81 114 46 53 105 71 95 31 44 88 63 89 73 24 36 33 21 90 106 108 35 91 99 121 102 40 123 64 116 124 5 52 118 14 9 92 59 98 83 94 120 32 34 8 79 57 76 51 85 20 22 58 97 84 28 7 82 55 17 110 117 37 38 10 119 112 11 3 65 100 29 26 107 6 67 49 60 61 13 16 18 30 77 45 78 86 54 4 48 43 56 2 96 > 23 1 -0.57 11 0.27 2 -0.9 22 0.57 23 0.41 24 -0.14 25 0.3 26 -0.15 27 0.16 28 -0.15 29 0.16 3 -0.99 4 -0.73 5 -0.62 57 0.36 58 0.36 59 0.36 62 0.37 66 0.15 67 0.15 68 0.15 69 0.15 8 0.33 > 12.4 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 6 12 17 18 19 20 21 rings 6 5 24 26 27 28 29 rings 6 6 9 10 11 14 15 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 04313C5800000001 > 46.3952 > 50.746 > 10319688 140 18337112384123439172 10411042 1 18340768148595077784 10533779 47 18190476020976366907 11408170 108 18044949103100182195 117089 54 18339648815530194090 12166972 35 18113905927325901724 12788726 201 18124312702262502384 13533116 47 18270963560776831377 13540713 4 18337652166459218205 13673619 4 18334014990657452485 13782708 43 18186516596844727327 13911852 28 18411980252171091749 13955234 65 18127406967726740920 14251764 30 18408323289418940579 14394314 77 18268432331108507768 15019793 15 18050850210725975747 15351339 4 17822569387855789338 15510800 12 18259987093341588010 15927050 60 17909267223824389726 16728300 4 18194392291561628470 20165401 70 18270960275775911007 20505436 4 17271447117111271692 21033650 10 16226322613486692173 21049683 271 18408609175976346276 21130935 74 18267027353111708531 21279426 13 18334005086974505653 21682296 61 18411140229914598151 23559900 14 17894915165608472743 23569943 247 18410573964505680211 3383291 50 18409727353046927922 345986 75 17775291564128338216 34797466 226 16950843738661557197 437815 12 18408326574836579722 439807 62 18333734585085283463 4461854 278 17703790323728718654 46194498 28 17822006554003543764 5104073 3 17989491809618413233 5309563 4 18340486656253660794 54039377 194 18341336605039548958 5718773 13 18409446947458453506 58260988 647 18408328804436251265 6697151 62 18198596918309782765 7970288 3 18339640032406112610 9962374 69 18269825561830928614 > 571.01 20.06 4.74 1.15 15.42 3.48 0.13 -24.08 -0.79 -7.75 -1.49 1.35 -0.08 1.17 > 1162.087 > 327.1 > 2 5 10 $$$$