55470234 -OEChem-04192422263D 55 58 0 1 0 0 0 0 0999 V2000 -7.3370 -3.3447 0.1888 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 0.6470 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 0.5472 0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -0.9440 0.5235 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 -0.3942 -0.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 -0.4402 0.6622 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.0709 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.9208 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 0.5239 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 -1.4688 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 1.0684 -0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9844 -1.4645 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 2.5802 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 0.4332 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -1.4222 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 3.2673 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 3.2849 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -2.3686 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 4.6592 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 4.6769 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8946 -1.1476 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 5.3641 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5593 -2.3029 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2296 -0.4080 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4965 -1.3070 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4077 -1.9394 -1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -1.0978 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -2.6814 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7076 -1.8398 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -2.6315 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 2.1608 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 0.7950 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -1.3043 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 -1.3400 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 0.9090 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 0.9148 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 -2.5627 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 -1.2169 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 0.7805 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -2.5165 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -0.9352 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 2.7505 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 2.7610 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.4871 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -3.1421 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 5.1942 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 5.2256 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 6.4477 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 -3.0264 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9285 0.3877 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4069 -1.2366 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -1.9873 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -0.5073 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9705 -3.2982 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 -1.8018 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 24 2 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 M END > 55470234 > 1 > 1 129 26 30 103 122 127 97 90 52 72 108 5 124 130 55 43 36 102 81 126 105 19 61 120 101 45 112 119 65 6 89 125 57 54 84 15 37 47 114 20 39 123 16 87 34 62 86 117 82 42 38 99 121 95 17 115 73 88 51 75 83 56 96 31 113 13 106 67 32 110 14 50 33 10 80 131 69 79 66 27 22 64 68 9 132 28 92 77 21 71 44 100 128 91 76 109 59 12 23 35 107 53 104 46 63 25 118 93 74 41 111 85 40 29 3 18 60 24 78 7 94 98 49 11 8 58 70 116 2 133 48 4 > 44 1 -0.19 10 0.27 11 0.47 12 0.41 13 -0.14 14 0.57 15 0.17 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 0.19 4 -0.81 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 0.27 8 0.27 9 0.27 > 8.2 > 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 acceptor 6 13 16 17 19 20 22 rings 6 21 26 27 28 29 30 rings 6 3 4 7 8 9 10 rings 6 6 15 18 23 24 25 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 034E689A00000001 > 87.1356 > 45.674 > 102385 1 17905041452367453843 10411042 1 18410011065568924953 11056379 131 18267022765326688390 11059845 2 17631473215229225051 11101153 10 18261682536583741068 11331351 85 18131636703417384897 11445158 3 16988551446881083800 11607047 74 17624685049213544707 11763715 3 18335998492596730412 11991303 11 17828196597855636165 12342043 65 17917713466354726242 12788726 201 18260820462999857554 13540713 4 18199445728781247976 13540713 5 17606952898606445706 13631057 29 18334011662453060112 13673619 4 17988923371102598794 13690498 29 18341612573514459182 13782708 43 17917706873453599058 14068700 675 18259704501815973876 14347332 77 18410295787904973516 14556957 393 18041012721224655612 14767858 380 18040157323102013366 15064981 194 18196665003782372916 15198563 99 18409727322707389373 15876981 60 18261681380578052101 16087824 20 18192428577433916877 16991971 28 18339084898892548863 16992752 21 18410584985032377020 1813 80 18341902934799461415 19427546 20 18262518061814076044 20771845 65 18200316653696058313 21049683 271 18188772889009757013 21120745 212 18336265639399075885 21304303 172 18271810086790003089 21424621 283 8358263639458308846 21716022 299 18042701669748380869 21796203 349 18047504315612139915 24771750 20 17178003003662719933 255183 451 18339075021063172047 2747138 104 18334867121370700546 283562 15 18260546671645493930 3627633 1 18410293575781226541 397638 26 10159700192230307542 4258327 124 17460611216332364492 4409770 3 18118958101878753789 497634 4 17846221012460408760 504843 32 17831013525287556901 5219985 9 18408324406263145465 5912855 24 18119245069421946698 5969126 39 18408884014621286134 6058803 2 17608360251888652978 6673363 416 18338530703221693788 6698420 124 17553770551836997256 6700243 42 17842589299995480412 6898599 12 18046908182546366484 70251023 43 18410294735411282080 7237137 82 18188770535757926124 77188 2 18338515347875177669 > 584.32 17.69 6.07 1.3 17.42 10.49 -0.16 -26.4 -3.34 -7.99 -1.18 -0.1 -0.08 0.73 > 1258.572 > 320.5 > 2 5 10 $$$$