52354867 -OEChem-05052411513D 78 80 0 1 0 0 0 0 0999 V2000 1.9502 0.5258 -1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 -0.1302 -1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2374 -1.2931 -0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -1.2812 0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 -1.1895 -2.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -2.8640 1.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -0.2345 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 3.1063 0.3244 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2740 2.4168 -0.0577 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7753 -0.2921 0.9289 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5593 -0.7695 -2.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9887 1.0789 2.4296 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5110 2.3924 -0.4786 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7367 0.8825 -0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9675 2.0435 -0.6724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8613 2.8107 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 0.5299 -0.5571 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3945 0.0942 -1.0361 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1365 -1.2388 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8654 -0.1019 -0.1367 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1534 -0.4341 -0.9020 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4483 -2.3834 0.7383 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8153 4.4944 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -1.8905 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 -0.9730 -0.5577 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1479 -3.5828 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 -1.7128 -1.4143 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8553 5.1215 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 0.8441 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4261 -2.6724 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 -0.9306 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 -2.0670 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 -0.2996 2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 2.7022 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 0.6134 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 2.3477 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 3.8860 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 2.6262 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 0.2389 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 0.1676 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 3.0968 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 2.5896 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -1.6457 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 0.6001 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 0.4893 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 3.4276 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 2.1713 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 1.9368 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 4.4450 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 5.0606 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 -1.1905 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -2.7289 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -0.8230 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 0.0745 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -1.3890 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.7324 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -3.9280 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -3.3605 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 -4.4335 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 -2.2731 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 6.1449 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 4.5563 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 5.1604 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 -1.3728 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -3.5448 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0550 0.4786 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 1.6132 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 1.2541 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3624 -2.9801 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 -3.5870 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 -2.5785 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 -0.1361 -2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1983 -1.2784 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2269 -0.8609 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 -0.2315 3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 1.6984 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8585 1.1024 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1964 1.4888 3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 55 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 64 1 0 0 0 0 6 22 1 0 0 0 0 6 65 1 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 15 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 27 1 0 0 0 0 11 72 1 0 0 0 0 11 73 1 0 0 0 0 12 33 1 0 0 0 0 12 76 1 0 0 0 0 12 77 1 0 0 0 0 12 78 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 71 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 M CHG 4 8 1 9 1 10 1 12 1 M END > 52354867 > 1 > 1 140 11 120 59 135 18 77 78 39 28 131 113 53 14 79 100 64 89 85 125 104 8 127 70 81 91 68 111 88 32 132 76 34 123 119 96 138 33 105 90 50 95 83 134 137 37 38 94 139 98 63 4 3 58 55 40 42 72 52 19 103 5 93 136 115 43 118 46 15 86 47 61 114 73 29 56 128 45 24 126 23 51 36 92 80 122 116 9 108 54 69 31 41 66 102 133 65 87 2 107 48 44 27 20 124 97 26 82 30 112 60 71 22 74 141 84 49 21 67 10 110 35 101 99 130 129 12 121 62 16 57 75 117 7 17 109 6 13 106 25 > 46 1 -0.56 10 -0.91 11 -0.99 12 -0.85 13 0.5 14 0.28 15 0.5 17 0.28 18 0.28 19 0.5 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.5 24 0.28 25 0.56 27 0.27 29 0.5 3 -0.68 30 0.14 31 -0.06 32 -0.29 33 0.64 4 -0.56 41 0.45 42 0.45 46 0.45 47 0.45 48 0.45 5 -0.68 53 0.45 54 0.45 55 0.4 6 -0.68 64 0.4 65 0.4 7 -0.36 71 0.15 72 0.36 73 0.36 76 0.45 77 0.45 78 0.45 8 -0.91 9 -0.85 > 11.2 > 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 4 19 20 21 22 24 rings 6 7 25 27 30 31 32 rings > 33 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 031EDF3300000001 > 86.8168 > 116.836 > 10074138 170 17837200481295651288 10928967 22 18334573525627762139 11049842 53 14566418470296361205 11763715 3 18192734258360186468 11796584 16 17240473707004922491 12107183 9 18270415914625277561 12422481 6 17845946113042205151 12596602 18 17847065484372041034 12633257 1 18130239202832372109 13103583 49 18343313561084280731 13540713 4 18188753051094374621 13782708 43 16877665681797210891 13955234 65 18195242449930007368 14028597 1 17630616828109168824 14739800 52 16915377938529535721 14849402 71 18194971961696196968 15163728 17 10015574056076819280 15927050 60 17835517502908349198 1813 80 18343589533532437948 19319366 153 18116719702341361878 19377110 9 18408890637529395774 19841028 212 18052535762974542039 20642791 268 17989216936227358405 21033648 29 16558463102225000062 21703447 108 18337094778640854157 21796203 349 18265921136048323698 22393880 68 12901543594088503679 2260408 40 17346328098084150796 23559900 14 18336245917388963117 25222932 49 18410852175190772574 3117164 225 18342466915656388337 314194 84 18334295378886228030 3737641 26 18266745688080822242 445580 182 17775292634307807019 5104073 3 18265328418182495298 6034566 193 10591748918483087275 6431902 208 18259984868633352931 7970288 3 18409443687473456543 > 613.13 15.86 4.9 1.73 6.25 5.51 -0.52 -11.35 -5.05 -5.49 -0.94 2.24 -0.56 -1.13 > 1248.049 > 351.4 > 2 5 10 $$$$