44176767 -OEChem-05191312533D 67 69 0 1 0 0 0 0 0999 V2000 1.5127 1.2790 0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 0.4162 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -0.0587 -1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 2.4625 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 -1.8248 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -0.1925 2.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -1.3519 2.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 1.9800 2.5057 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 4.1637 0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 -0.2331 -2.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -2.8414 -0.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5878 -2.4441 2.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 0.7785 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2295 1.2456 -0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1549 1.8402 1.5381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1020 2.6182 -1.1660 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4372 3.6991 -0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4894 3.1936 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 0.0097 -0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9643 -0.9371 -0.6419 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0657 -0.1404 1.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7679 -1.1313 -1.9361 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9071 -1.4158 1.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6005 -1.5350 -0.2547 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5806 -1.3237 -1.3893 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2631 -0.9247 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -1.6162 0.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7185 -1.8180 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -1.2980 -2.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -2.5996 1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -0.1003 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 0.5473 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 1.5120 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 2.9508 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 4.5645 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 3.9529 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 3.0920 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 -0.8000 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.2506 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 0.7396 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 -2.1667 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -2.2942 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -0.7618 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -2.1131 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 1.0905 2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 2.6464 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 -1.1614 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 0.1241 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 4.9125 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 4.5644 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9472 -0.5930 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7690 -1.6032 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 -2.8629 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 3.3224 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -0.5263 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -1.0460 -3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -2.2623 -3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -2.4441 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -3.6293 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -0.4222 -3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -0.4151 -3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 -2.9668 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -2.8749 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -0.9621 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 -0.5955 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 -1.4986 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 -3.0710 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 54 1 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 21 1 0 0 0 0 6 64 1 0 0 0 0 7 23 1 0 0 0 0 7 65 1 0 0 0 0 8 15 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 17 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 22 1 0 0 0 0 10 60 1 0 0 0 0 10 61 1 0 0 0 0 11 24 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 12 30 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 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 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 44176767 > 1 > 1 12 35 6 29 20 25 7 30 33 4 27 15 16 26 14 3 21 37 5 22 2 32 31 8 23 24 9 34 18 11 10 28 17 36 19 13 > 39 1 -0.56 10 -0.99 11 -0.99 12 -0.99 13 0.28 14 0.28 15 0.27 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.56 21 0.28 22 0.27 23 0.28 24 0.27 25 0.28 27 0.28 3 -0.56 30 0.27 4 -0.68 45 0.36 46 0.36 49 0.36 5 -0.56 50 0.36 54 0.4 6 -0.68 60 0.36 61 0.36 62 0.36 63 0.36 64 0.4 65 0.4 66 0.36 67 0.36 7 -0.68 8 -0.99 9 -0.99 > 8.6 > 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 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 21 23 24 25 rings 6 5 20 22 26 27 28 rings > 30 > 13 > 0 > 0 > 0 > 0 > 1 > 1 > 02A2157F00000001 > 54.9965 > 116.83 > 10369192 42 17176024973812801869 10764073 3 15337181614176860641 10928967 22 18041559247261047267 12160290 23 18055068766062912745 12363563 72 18411128152076386270 12403259 327 15267076851416296823 12422481 6 17559700390033499971 12553582 1 18271531986823896958 12633257 1 15985114006461925739 12788726 201 18262235517173723900 12892183 10 15195000612988679743 12969540 114 7997975686780730775 13004483 165 18201995525714297141 13135754 10 18126866922732739895 133893 2 17836905065065334159 13544653 18 18201146736996905416 13583140 156 15267043836192466834 13965767 371 12823016379175155346 14251764 30 18188502375238426811 14840074 17 17915731184165132996 14950920 106 15554152719163978598 17974551 9 16056595521058599771 17980427 23 14476960125559716523 1813 80 18271811254166025895 20600515 1 18342171219346348923 20642791 268 16486687095059461682 21421861 104 18056773241246315105 23175994 123 18409722998170894943 23419403 2 17698680926926251641 23557571 272 18266999722927710104 23559900 14 17605262086220440063 3027735 51 18195236729070479335 3380486 145 17631996611874261629 484985 159 18042971964967378067 59755656 520 17695619654526107940 613672 6 18411125953011328842 7970288 3 18409738377821969883 81228 2 18271237214670778481 > 551.4 10.12 4.16 2.64 2.28 4.22 -0.33 -13.55 1.33 -1.23 0.73 -0.26 -0.74 1.27 > 1128.673 > 313 > 2 5 10 $$$$