4846512 -OEChem-05181313403D 48 49 0 0 0 0 0 0 0999 V2000 -0.4314 -4.7943 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -1.6014 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 4.9013 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 -0.0664 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -3.4587 0.7309 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 0.0980 0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 0.3156 -0.8757 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 2.3137 0.7225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 -2.1774 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -2.6813 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -3.7227 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -1.2158 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 -4.4444 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -1.7729 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -2.5906 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -0.6831 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 1.2783 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 -0.7738 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -1.5915 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 2.5233 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 1.1965 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 3.6864 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 2.3596 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 3.6047 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 0.5640 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 1.7549 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 4.9127 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 2.0650 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -2.3341 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -1.7564 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7314 -4.0319 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -5.3550 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -4.6961 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -1.8339 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 -3.2937 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 0.2502 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.0723 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -1.5861 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 2.5294 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 0.2710 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 0.9370 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 2.2973 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 4.5073 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5026 2.6223 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 1.5338 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 5.9600 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 4.4087 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 4.5086 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 7 41 1 0 0 0 0 8 28 3 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 4846512 > 1.2 > 2 67 60 19 80 13 71 21 65 68 54 95 37 88 83 44 32 89 78 49 30 72 15 76 26 40 43 6 91 46 57 23 42 93 20 31 22 3 73 90 28 10 94 58 74 96 1 84 16 48 85 27 36 18 5 53 38 4 87 81 51 66 97 82 69 29 86 62 50 70 45 56 7 12 35 59 8 61 17 47 52 41 25 79 24 92 9 39 77 34 11 55 64 101 98 75 33 99 100 14 63 > 38 1 -0.57 10 0.09 11 0.54 12 0.57 13 0.3 14 -0.15 15 -0.15 16 0.12 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.57 26 0.26 27 0.28 28 0.36 3 -0.36 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.66 6 -0.55 7 -0.55 8 -0.56 9 0.36 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 10 14 15 16 18 19 rings 6 17 20 21 22 23 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0049F3B000000002 > 94.3058 > 45.674 > 100830 39 18339081609881153096 10439779 11 17617091413268128002 10675989 125 17833266420001521033 10937287 8 18192152603227831729 11135609 187 18264199228516430821 11370993 70 18191304884047260295 12107183 9 18116700830413624146 12788726 201 18190167057038037531 13965767 371 17606684617104389359 14251764 38 18268147557073946312 14251764 75 18197222447033501689 15326921 28 18341035390292743592 16992779 147 17549562716236621785 16992787 43 18340483375685403445 21133410 221 17699261555419082768 21860390 5 17404579974878827599 22956985 138 16821935014929550259 23522609 53 17458920327332767140 24771293 8 18199205026255957091 3117164 225 18261946346433861938 4409770 3 18337104691424925215 474 4 17686061587693250183 5047190 92 18196096543164390929 550186 7 18199202826736407342 59521099 67 16678357986630416629 6201320 215 18270397322018282472 6328613 192 18044389223304000214 9981440 41 18336265635325102995 > 532.83 11.2 7.63 1.27 21.42 0.1 -0.09 14.53 0.06 -6.81 1.86 -0.44 0.14 1.33 > 1120.785 > 296.3 > 2 5 10 $$$$