@MOLECULE 2-(3-ethoxyphenyl)-5,6-dihydro[1,2,4]triazolo[5,1-a]isoquinoline 39 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4471 -1.3283 -0.0628 O.3 1 UNL1111111111 -0.3337 2 N 1.8329 1.4670 0.1211 N.ar 1 UNL1111111111 -0.1522 3 N 0.5884 1.9887 0.1324 N.ar 1 UNL1111111111 -0.2688 4 N 0.4793 -0.2892 -0.0178 N.ar 1 UNL1111111111 -0.4072 5 C 4.2002 1.4839 -0.4660 C.3 1 UNL1111111111 -0.3130 6 C 3.0570 2.2467 0.2371 C.3 1 UNL1111111111 -0.0600 7 C 4.2083 0.0087 -0.1865 C.ar 1 UNL1111111111 0.0186 8 C 3.0049 -0.6904 0.0106 C.ar 1 UNL1111111111 -0.0564 9 C 1.7762 0.0730 0.0316 C.ar 1 UNL1111111111 0.1955 10 C 5.4100 -0.6970 -0.1759 C.ar 1 UNL1111111111 -0.1834 11 C -0.2442 0.9030 0.0460 C.ar 1 UNL1111111111 0.1825 12 C 3.0024 -2.0716 0.2019 C.ar 1 UNL1111111111 -0.0874 13 C -1.6978 0.9706 0.0255 C.ar 1 UNL1111111111 0.0560 14 C 5.4085 -2.0776 0.0217 C.ar 1 UNL1111111111 -0.1133 15 C 4.2103 -2.7652 0.2051 C.ar 1 UNL1111111111 -0.1637 16 C -2.4427 -0.2040 -0.0134 C.ar 1 UNL1111111111 -0.2130 17 C -2.3379 2.2194 0.0490 C.ar 1 UNL1111111111 -0.2016 18 C -3.8439 -0.1122 -0.0264 C.ar 1 UNL1111111111 0.2438 19 C -3.7244 2.2833 0.0333 C.ar 1 UNL1111111111 -0.0818 20 C -4.4956 1.1196 -0.0045 C.ar 1 UNL1111111111 -0.2946 21 C -5.8786 -1.3534 -0.0558 C.3 1 UNL1111111111 -0.0246 22 C -6.2009 -2.8413 -0.0813 C.3 1 UNL1111111111 -0.4582 23 H 5.1653 1.9498 -0.1784 H 1 UNL1111111111 0.1673 24 H 4.1192 1.6255 -1.5695 H 1 UNL1111111111 0.1756 25 H 3.2879 2.3991 1.3201 H 1 UNL1111111111 0.1615 26 H 2.9126 3.2579 -0.2123 H 1 UNL1111111111 0.1735 27 H 6.3527 -0.1751 -0.3253 H 1 UNL1111111111 0.1548 28 H 2.0520 -2.5941 0.3440 H 1 UNL1111111111 0.1827 29 H 6.3523 -2.6212 0.0304 H 1 UNL1111111111 0.1492 30 H 4.2156 -3.8437 0.3520 H 1 UNL1111111111 0.1580 31 H -1.9561 -1.1817 -0.0333 H 1 UNL1111111111 0.1980 32 H -1.7418 3.1316 0.0799 H 1 UNL1111111111 0.1721 33 H -4.2209 3.2525 0.0513 H 1 UNL1111111111 0.1469 34 H -5.5759 1.1916 -0.0169 H 1 UNL1111111111 0.1553 35 H -6.2476 -0.8614 0.8609 H 1 UNL1111111111 0.1243 36 H -6.2559 -0.8281 -0.9499 H 1 UNL1111111111 0.1242 37 H -7.2817 -3.0139 -0.0927 H 1 UNL1111111111 0.1499 38 H -5.7685 -3.3252 -0.9677 H 1 UNL1111111111 0.1621 39 H -5.7821 -3.3535 0.7956 H 1 UNL1111111111 0.1615 @BOND 1 1 18 1 2 1 21 1 3 2 3 ar 4 2 6 1 5 2 9 ar 6 3 11 ar 7 4 9 ar 8 4 11 ar 9 5 6 1 10 5 7 1 11 5 23 1 12 5 24 1 13 6 25 1 14 6 26 1 15 7 8 ar 16 7 10 ar 17 8 9 1 18 8 12 ar 19 10 14 ar 20 10 27 1 21 11 13 1 22 12 15 ar 23 12 28 1 24 13 16 ar 25 13 17 ar 26 14 15 ar 27 14 29 1 28 15 30 1 29 16 18 ar 30 16 31 1 31 17 19 ar 32 17 32 1 33 18 20 ar 34 19 20 ar 35 19 33 1 36 20 34 1 37 21 22 1 38 21 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 22 39 1