@MOLECULE pha-543,613 37 40 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0358 2.1951 -0.1562 O.2 1 UNL1111111111 -0.5372 2 O 5.1744 -1.2664 0.0487 O.2 1 UNL1111111111 -0.1794 3 N -4.3671 -0.6475 -0.9683 N.3 1 UNL1111111111 -0.3859 4 N -0.9808 0.1335 -0.1699 N.am 1 UNL1111111111 -0.5752 5 N 1.5284 -0.9976 -0.1658 N.ar 1 UNL1111111111 -0.3472 6 C -3.1056 0.2449 1.1143 C.3 1 UNL1111111111 -0.1173 7 C -2.3498 0.6442 -0.1865 C.3 1 UNL1111111111 0.0443 8 C -4.5095 0.8726 1.0323 C.3 1 UNL1111111111 -0.3251 9 C -3.2577 -1.2847 1.1954 C.3 1 UNL1111111111 -0.3207 10 C -3.1346 0.0529 -1.4009 C.3 1 UNL1111111111 -0.1542 11 C -5.2276 0.3035 -0.2188 C.3 1 UNL1111111111 -0.1187 12 C -3.9956 -1.7748 -0.0756 C.3 1 UNL1111111111 -0.1187 13 C 0.0926 0.9847 -0.1468 C.2 1 UNL1111111111 0.5840 14 C 1.4608 0.3569 -0.1031 C.ar 1 UNL1111111111 0.0248 15 C 2.5692 1.2029 0.0019 C.ar 1 UNL1111111111 -0.1277 16 C 3.8165 0.5891 0.0494 C.ar 1 UNL1111111111 -0.0306 17 C 3.8710 -0.8277 -0.0139 C.ar 1 UNL1111111111 0.0457 18 C 2.7178 -1.6091 -0.1241 C.ar 1 UNL1111111111 0.0141 19 C 5.1934 1.0198 0.1551 C.ar 1 UNL1111111111 -0.2504 20 C 5.9490 -0.1141 0.1503 C.ar 1 UNL1111111111 0.0438 21 H -2.5554 0.6261 1.9996 H 1 UNL1111111111 0.1470 22 H -2.3187 1.7646 -0.2639 H 1 UNL1111111111 0.1719 23 H -4.4429 1.9719 0.9795 H 1 UNL1111111111 0.1442 24 H -5.0834 0.6484 1.9463 H 1 UNL1111111111 0.1427 25 H -3.8216 -1.5611 2.1022 H 1 UNL1111111111 0.1413 26 H -2.2755 -1.7741 1.2964 H 1 UNL1111111111 0.1421 27 H -3.4162 0.8599 -2.1070 H 1 UNL1111111111 0.1480 28 H -2.5088 -0.6564 -1.9812 H 1 UNL1111111111 0.1531 29 H -6.1597 -0.2245 0.0661 H 1 UNL1111111111 0.1382 30 H -5.5277 1.1176 -0.9092 H 1 UNL1111111111 0.1398 31 H -3.3681 -2.4837 -0.6527 H 1 UNL1111111111 0.1383 32 H -4.9219 -2.3231 0.1901 H 1 UNL1111111111 0.1368 33 H -0.8462 -0.8702 -0.1618 H 1 UNL1111111111 0.3328 34 H 2.4460 2.2872 0.0429 H 1 UNL1111111111 0.2000 35 H 2.7325 -2.7008 -0.1782 H 1 UNL1111111111 0.1906 36 H 5.5142 2.0399 0.2226 H 1 UNL1111111111 0.1864 37 H 6.9930 -0.3358 0.2057 H 1 UNL1111111111 0.1785 @BOND 1 1 13 2 2 2 17 ar 3 2 20 ar 4 3 10 1 5 3 11 1 6 3 12 1 7 4 7 1 8 4 13 am 9 4 33 1 10 5 14 ar 11 5 18 ar 12 6 7 1 13 6 8 1 14 6 9 1 15 6 21 1 16 7 10 1 17 7 22 1 18 8 11 1 19 8 23 1 20 8 24 1 21 9 12 1 22 9 25 1 23 9 26 1 24 10 27 1 25 10 28 1 26 11 29 1 27 11 30 1 28 12 31 1 29 12 32 1 30 13 14 1 31 14 15 ar 32 15 16 ar 33 15 34 1 34 16 17 ar 35 16 19 ar 36 17 18 ar 37 18 35 1 38 19 20 ar 39 19 36 1 40 20 37 1