69707868 -OEChem-04242421123D 53 56 0 0 0 0 0 0 0999 V2000 3.8963 1.6873 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 -1.4019 -0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2590 -1.4164 1.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 0.6990 -0.9222 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -1.6284 -0.5785 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -0.9071 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 -0.3364 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8443 -1.9630 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -0.8967 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 -0.8542 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 -2.4710 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -0.3951 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -0.4722 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 1.9658 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 0.7042 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -0.6063 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -1.7174 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 2.5675 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 -0.7288 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 -2.9598 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 2.8070 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 2.8868 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 -1.9729 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -3.0877 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 3.3661 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 3.4459 1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 3.6856 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 0.0841 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 -1.5775 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 0.0335 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 0.5191 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 -1.2135 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -2.8074 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -0.2625 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 -1.9117 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 -1.6085 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 -0.0269 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7514 -2.8321 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 -3.3242 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 0.5483 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 -1.0906 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8876 -1.8038 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 1.8235 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 2.6902 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 0.1284 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -3.8389 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 2.5947 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 2.7164 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -2.0731 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -4.0569 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 3.5576 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 3.6964 2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 4.1220 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 42 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 69707868 > 0.8 > 4 124 60 18 116 99 29 40 31 105 44 32 115 63 117 127 113 24 59 70 23 8 68 34 84 123 61 77 125 97 36 66 50 20 71 106 101 74 88 82 92 76 89 53 90 78 13 103 37 1 126 69 98 19 86 45 94 11 41 58 2 51 55 15 83 95 47 42 67 65 108 109 87 85 56 122 100 62 3 46 91 72 110 112 39 12 48 75 114 25 52 21 73 54 28 102 111 27 30 96 10 64 120 119 81 7 17 79 6 5 118 104 43 107 26 35 121 38 22 57 49 80 14 33 16 93 9 > 36 1 -0.57 10 0.27 11 0.27 12 0.06 13 0.45 14 0.44 15 0.54 16 0.09 17 0.18 18 -0.14 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.9 4 -0.42 42 0.36 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 6 0.27 7 0.27 8 0.27 > 7.2 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 2 3 7 8 10 11 rings 6 4 5 13 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0427A85C00000004 > 66.325 > 40.628 > 10190108 129 18338521936734493416 10688039 33 18187645825536113949 11456790 92 18336838533414370579 11552529 35 18124027923775491842 12422481 6 18058182622074267569 12633257 1 16917060079476231241 12788726 201 18340215115436066094 13140716 1 17906442587311644940 13692114 37 17695359079683251137 15347590 135 18264188319462166250 15420108 30 17128446829377408908 15475509 84 18341611486334014057 17492 89 18265893567080771418 17980427 23 17203038703502055407 18603816 31 15865482619318199192 19319366 153 18048039863415652396 21033648 29 16056610845913004463 21041028 32 18412256220820192830 21304304 249 17691125937670849772 21344244 78 18271517676108976275 21421861 104 18411149038602521444 22121540 332 13757811269289273018 23559900 14 17241041137126231103 23845131 108 17405713575672691585 345986 75 18335409136899348506 469060 322 17096934564311425222 5104073 3 18051107226765490458 6376802 137 17630303278727991569 79837 15 17622729712995392217 > 529.85 11.87 4.88 1.5 7.54 3.78 -0.13 -14.4 -4.71 0.84 -1.49 0.57 0.34 -1.4 > 1135.917 > 291.1 > 2 5 10 $$$$