53377436 -OEChem-03282409463D 59 62 0 0 0 0 0 0 0999 V2000 1.5271 -3.1152 0.4281 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0194 -0.6137 1.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 1.3224 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0222 -1.5366 -0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5979 2.9471 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 0.6967 -0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1329 0.4478 0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -0.6919 0.1291 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 -1.0109 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 1.8430 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 1.8535 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3259 0.6434 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 0.0087 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 0.1600 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 -1.1301 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8002 0.3492 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 -0.9840 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 -1.6242 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9404 1.2651 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -1.5115 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 -2.8554 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2437 -0.3352 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3359 1.2709 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 -1.4291 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 0.3028 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 0.4428 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 1.6435 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 -0.6259 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 -0.4938 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0251 1.7755 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8268 0.7070 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 -2.7349 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0229 3.0130 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 2.7556 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 1.7327 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 2.7741 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9193 1.7592 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 0.6712 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 -1.6473 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -2.5067 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8139 1.7717 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9735 2.0341 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -3.6903 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1250 -0.9854 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3297 0.3037 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3798 -0.9950 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4568 2.0015 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2315 0.6406 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2947 1.8107 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -1.7695 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 2.4836 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -1.5306 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9108 0.7474 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1314 -3.4607 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -2.5793 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 -3.1712 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 4.0144 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 2.8997 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4720 2.2993 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 53377436 > 1 > 2 79 109 66 36 87 37 71 108 55 14 53 38 73 96 91 40 100 19 63 86 74 10 64 17 101 29 67 31 32 43 35 76 49 3 78 54 88 70 77 1 58 39 104 72 16 52 13 84 97 44 89 5 80 24 62 83 48 28 107 56 11 22 85 98 9 33 81 41 15 61 69 50 30 75 12 94 92 90 99 42 60 57 93 20 68 26 82 45 18 34 47 4 105 27 46 95 106 65 6 103 7 102 21 8 51 25 59 23 > 41 1 -0.08 10 0.14 11 0.3 12 -0.14 13 0.12 14 -0.15 15 -0.15 16 0.57 17 0.05 18 -0.15 19 0.33 2 -0.57 20 0.17 21 -0.11 22 0.27 23 0.27 24 0.44 25 0.54 26 0.09 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.08 31 -0.15 32 0.28 33 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.15 5 -0.36 50 0.37 51 0.15 52 0.15 53 0.15 6 -0.48 7 -0.81 8 -0.57 9 -0.49 > 9.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 5 1 8 20 21 24 rings 5 6 10 11 12 13 rings 6 12 13 14 15 17 18 rings 6 26 27 28 29 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E799C00000002 > 117.7165 > 50.833 > 10 15 17894910720206642715 10165383 225 18410291419690864921 10835480 77 18343020043436010000 10904742 90 18343300366691806271 10930396 42 16660356005245771237 11135609 127 17988357166165106880 11135609 201 18335131007997417307 11374522 175 18055640517249207126 11408170 108 16701466633740535622 11409948 8 18187091689735980859 12013929 94 18342174506531711735 12089408 11 17775565338950807829 12664476 115 18333730209088556844 12838862 33 18261660550065696029 14150023 79 18334575690333704562 15183329 4 16486978410312694368 15289351 153 18337666400348952480 15347591 1 18045776781276429957 15392192 104 14996292405262152050 15840311 113 18410014334471599884 16758388 162 18187917358253858610 1754911 235 18342172255303561039 17686467 74 18041000653363403235 18335252 114 18343017787744482760 18608769 82 18335702775798174603 19302320 297 18040996297998455732 19315958 150 18340771529256540236 19611394 137 17604448400080738513 20505436 4 18343294873350000799 20721686 124 18059580153263239718 21033648 29 18338506560793382176 22224240 67 18187364333374142027 24771293 8 18187366498723448861 395649 100 18337104683843299935 4073 2 18189056568438996226 44280117 145 18198622336321788503 4625314 4 18410856581832473143 504843 32 17703226355915456022 59682541 35 18040439893516320321 6691757 9 15068634760423183209 6698420 124 18341906164045630402 9962374 69 9583218523736442755 > 639.57 33.99 2.99 0.97 14.25 0.45 -0.13 -19.23 -1.23 -6.04 0.28 0.33 0.03 3.12 > 1370.919 > 358.9 > 2 5 10 $$$$