@MOLECULE FDBD01433 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2816 0.1614 -0.8048 O.3 1 UNK -0.4951 2 N 0.8870 0.0999 0.6152 N.pl3 1 UNK -0.3058 3 N1 3.4993 2.6841 -0.0428 N.4 1 UNK 0.2320 4 N2 1.3372 -2.2089 0.9936 N.ar 1 UNK -0.2403 5 C 1.4489 1.3519 0.1205 C.3 1 UNK 0.0539 6 C1 2.9319 1.4370 0.4687 C.3 1 UNK -0.0163 7 C2 -0.1799 0.1714 1.6043 C.3 1 UNK 0.0388 8 C3 -1.5415 0.1688 0.9617 C.ar 1 UNK -0.0299 9 C4 1.3675 -1.1283 0.1633 C.ar 1 UNK 0.1217 10 C5 -2.1851 -1.0385 0.7297 C.ar 1 UNK -0.0536 11 C6 -2.1329 1.3740 0.6101 C.ar 1 UNK -0.0536 12 C7 3.3236 2.7688 -1.4922 C.3 1 UNK -0.0433 13 C8 4.9158 2.7827 0.3071 C.3 1 UNK -0.0433 14 C9 1.8661 -1.2000 -1.1389 C.ar 1 UNK -0.0217 15 C10 -3.4463 -1.0406 0.1336 C.ar 1 UNK -0.0196 16 C11 -3.3939 1.3718 0.0142 C.ar 1 UNK -0.0196 17 C12 -4.0507 0.1645 -0.2241 C.ar 1 UNK 0.1201 18 C13 2.3487 -2.4183 -1.6039 C.ar 1 UNK -0.0571 19 C14 1.8150 -3.3761 0.5067 C.ar 1 UNK 0.0297 20 C15 2.3263 -3.5320 -0.7716 C.ar 1 UNK -0.0435 21 C16 -5.8554 1.4063 -1.1506 C.3 1 UNK 0.0788 22 H 3.0050 3.4650 0.3888 H 1 UNK 0.2028 23 H1 0.9323 2.1736 0.5708 H 1 UNK 0.0517 24 H2 1.3370 1.3890 -0.9430 H 1 UNK 0.0517 25 H3 3.0478 1.4057 1.5319 H 1 UNK 0.0830 26 H4 3.4439 0.6108 0.0213 H 1 UNK 0.0830 27 H5 -0.0665 1.0718 2.1711 H 1 UNK 0.0513 28 H6 -0.1080 -0.6914 2.2330 H 1 UNK 0.0513 29 H7 -1.7343 -1.9278 0.9961 H 1 UNK 0.0622 30 H8 -1.6434 2.2649 0.7882 H 1 UNK 0.0622 31 H9 3.8367 1.9557 -1.9618 H 1 UNK 0.0777 32 H10 3.7242 3.6956 -1.8465 H 1 UNK 0.0777 33 H11 2.2814 2.7171 -1.7288 H 1 UNK 0.0777 34 H12 5.4506 1.9699 -0.1381 H 1 UNK 0.0777 35 H13 5.0242 2.7409 1.3708 H 1 UNK 0.0777 36 H14 5.3090 3.7095 -0.0553 H 1 UNK 0.0777 37 H15 1.8763 -0.3646 -1.7448 H 1 UNK 0.0652 38 H16 -3.9322 -1.9338 -0.0427 H 1 UNK 0.0654 39 H17 -3.8411 2.2634 -0.2504 H 1 UNK 0.0654 40 H18 2.7220 -2.4957 -2.5629 H 1 UNK 0.0619 41 H19 1.7978 -4.2020 1.1253 H 1 UNK 0.0830 42 H20 2.6794 -4.4459 -1.0958 H 1 UNK 0.0633 43 H21 -6.8158 1.2455 -1.5941 H 1 UNK 0.0660 44 H22 -5.2201 1.9103 -1.8486 H 1 UNK 0.0660 45 H23 -5.9647 2.0054 -0.2708 H 1 UNK 0.0660 @BOND 1 1 17 1 2 1 21 1 3 2 5 1 4 2 7 1 5 2 9 1 6 3 6 1 7 3 12 1 8 3 13 1 9 4 9 ar 10 4 19 ar 11 5 6 1 12 7 8 1 13 8 10 ar 14 8 11 ar 15 9 14 ar 16 10 15 ar 17 11 16 ar 18 14 18 ar 19 15 17 ar 20 16 17 ar 21 18 20 ar 22 19 20 ar 23 3 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1