25237169 -OEChem-04262406293D 49 51 0 0 0 0 0 0 0999 V2000 -4.3684 0.1192 -1.7844 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 1.0219 2.3561 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 2.6587 3.0590 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4332 1.7575 -1.0747 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -0.2715 -0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 -2.3325 -2.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8338 -1.1200 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 4.5991 -1.6448 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6704 4.3708 -1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -3.0400 1.7812 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -1.8615 1.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 3.9609 -1.4630 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1271 -2.3721 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -1.6422 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -2.6861 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -2.7409 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -3.4238 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -3.3689 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -3.7378 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 0.5508 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -3.8147 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 0.7395 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 1.1991 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 0.3330 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 2.0362 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4046 1.5766 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 2.2250 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 -2.6934 -3.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0795 1.0594 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 0.8086 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -0.9203 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 2.7370 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 2.2615 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 2.0107 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -2.0854 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -1.7288 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -2.4965 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -3.6461 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -4.2695 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 -4.8005 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2119 2.8765 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 0.7031 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 0.2905 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -2.3349 -4.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 -3.7805 -3.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -2.1935 -4.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9673 2.8002 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 2.3541 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -1.6886 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 31 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 31 1 0 0 0 0 11 49 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 27 41 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 33 1 0 0 0 0 29 42 1 0 0 0 0 30 34 2 0 0 0 0 30 43 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 M CHG 2 8 -1 12 1 M END > 25237169 > 1 > 1 20 36 92 31 122 81 40 87 45 106 125 94 11 37 111 58 136 131 6 19 118 27 4 117 112 115 56 64 15 99 44 51 84 53 35 24 96 29 9 108 38 42 8 114 105 126 5 39 17 97 103 49 79 109 75 61 28 69 95 133 73 2 124 110 104 116 129 93 16 18 98 101 63 25 48 3 82 71 102 128 12 132 86 47 130 67 26 14 22 83 68 74 76 66 13 100 123 119 55 113 33 70 46 91 32 57 43 121 52 62 77 34 23 90 107 89 88 137 21 30 120 78 85 65 60 127 135 134 80 7 59 41 50 10 54 72 > 44 1 -0.19 10 -0.51 11 -0.37 12 0.91 13 -0.14 14 0.42 15 0.08 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.19 20 0.08 21 0.3 22 0.19 23 0.19 24 0.09 25 0.19 26 0.19 27 -0.15 28 0.28 29 -0.15 3 -0.19 30 -0.15 31 0.54 32 0.13 33 -0.15 34 -0.15 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.06 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.37 5 -0.36 6 -0.36 7 -0.57 8 -0.52 9 -0.52 > 9 > 11 1 10 acceptor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 6 13 15 16 17 18 19 rings 6 20 22 23 25 26 27 rings 6 24 29 30 32 33 34 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 018116B100000001 > 120.0295 > 55.912 > 10483366 6 18126307259369031686 10615611 76 18342448219326034455 10937287 8 18336830921819828402 11059048 146 18118974826233094572 11408170 253 15517871403986137908 11434127 23 17329156179380618492 11479125 193 17898258784663852741 11513181 2 17201070379772174766 12788726 201 17911801593536151143 14040222 75 17616521866424217428 14114206 34 17549540060256974974 14251764 75 18337401529294334673 15064981 113 17773045357316477916 15444296 9 17985257475568311638 16112460 7 18337663213799989548 16991981 162 17842567515324956197 20737093 172 14662805391804400245 21223535 225 18194689387840588916 21716022 299 15336879179649892390 21796203 349 17968094176034966648 21860390 5 18194968435221896946 245318 6 18272091556738049121 4173938 77 18334016086132673628 474 4 18268424642684323331 4756261 7 17253751624286265227 50150288 127 17766582495791282660 6034566 193 18263373644953074721 6287921 2 17271162008528424391 6609424 69 17761493586705524892 6700243 42 16341433985284551759 > 626.32 12.65 6.41 2.7 5.86 0.21 0.95 15.77 -2.07 -5.43 2.65 0.99 -0.72 -6.13 > 1363.194 > 341.3 > 2 5 10 $$$$