@MOLECULE delcaine 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6677 -0.3180 -0.0965 O.3 1 UNL1111111111 -0.4597 2 O 0.9335 2.8845 -0.4025 O.3 1 UNL1111111111 -0.4012 3 O 1.2332 2.0108 1.6459 O.2 1 UNL1111111111 -0.5070 4 O -1.4130 -1.7780 1.4371 O.2 1 UNL1111111111 -0.5052 5 N 3.0786 -0.8972 -1.2577 N.3 1 UNL1111111111 -0.4167 6 C 2.9719 0.2994 -0.3745 C.3 1 UNL1111111111 0.0547 7 C 2.6715 -1.9987 -0.3358 C.3 1 UNL1111111111 0.0546 8 C 1.4500 0.6084 -0.3333 C.3 1 UNL1111111111 -0.2516 9 C 3.5059 -0.1376 1.0190 C.3 1 UNL1111111111 -0.3216 10 C 3.3132 -1.6674 1.0443 C.3 1 UNL1111111111 -0.3135 11 C 1.1317 -1.9250 -0.2546 C.3 1 UNL1111111111 -0.3361 12 C 0.6863 -0.5696 0.3080 C.3 1 UNL1111111111 0.1735 13 C 4.4297 -1.0726 -1.8166 C.3 1 UNL1111111111 -0.2743 14 C 1.2001 1.8636 0.4515 C.2 1 UNL1111111111 0.5931 15 C -1.6499 -0.9744 0.5699 C.2 1 UNL1111111111 0.6183 16 C 0.6483 4.1426 0.2004 C.3 1 UNL1111111111 -0.1701 17 C -2.9772 -0.5633 0.0778 C.ar 1 UNL1111111111 -0.1457 18 C -4.1026 -1.1077 0.7012 C.ar 1 UNL1111111111 -0.0779 19 C -3.1157 0.3418 -0.9757 C.ar 1 UNL1111111111 -0.0718 20 C -5.3738 -0.7423 0.2665 C.ar 1 UNL1111111111 -0.1800 21 C -4.3905 0.7016 -1.4071 C.ar 1 UNL1111111111 -0.1821 22 C -5.5162 0.1605 -0.7869 C.ar 1 UNL1111111111 -0.1005 23 H 3.5276 1.1646 -0.7893 H 1 UNL1111111111 0.1402 24 H 2.9930 -2.9859 -0.7222 H 1 UNL1111111111 0.1331 25 H 1.0915 0.7301 -1.3939 H 1 UNL1111111111 0.2079 26 H 2.9679 0.3624 1.8423 H 1 UNL1111111111 0.1700 27 H 4.5637 0.1392 1.1364 H 1 UNL1111111111 0.1410 28 H 4.2707 -2.1923 1.1691 H 1 UNL1111111111 0.1368 29 H 2.6725 -1.9900 1.8784 H 1 UNL1111111111 0.1535 30 H 0.7045 -2.0653 -1.2689 H 1 UNL1111111111 0.1711 31 H 0.7324 -2.7460 0.3694 H 1 UNL1111111111 0.1644 32 H 0.7343 -0.5409 1.4212 H 1 UNL1111111111 0.1593 33 H 4.6540 -0.2208 -2.4808 H 1 UNL1111111111 0.1470 34 H 4.4403 -1.9819 -2.4410 H 1 UNL1111111111 0.1457 35 H 5.2313 -1.1543 -1.0678 H 1 UNL1111111111 0.1239 36 H 1.5086 4.4872 0.7831 H 1 UNL1111111111 0.1378 37 H -0.2375 4.0606 0.8400 H 1 UNL1111111111 0.1426 38 H 0.4608 4.7929 -0.6608 H 1 UNL1111111111 0.1420 39 H -3.9779 -1.8148 1.5256 H 1 UNL1111111111 0.1725 40 H -2.2316 0.7657 -1.4583 H 1 UNL1111111111 0.1736 41 H -6.2548 -1.1612 0.7487 H 1 UNL1111111111 0.1558 42 H -4.5069 1.4060 -2.2282 H 1 UNL1111111111 0.1546 43 H -6.5115 0.4450 -1.1263 H 1 UNL1111111111 0.1480 @BOND 1 1 12 1 2 1 15 1 3 2 14 1 4 2 16 1 5 3 14 2 6 4 15 2 7 5 6 1 8 5 7 1 9 5 13 1 10 6 8 1 11 6 9 1 12 6 23 1 13 7 10 1 14 7 11 1 15 7 24 1 16 8 12 1 17 8 14 1 18 8 25 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 28 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 32 1 28 13 33 1 29 13 34 1 30 13 35 1 31 15 17 1 32 16 36 1 33 16 37 1 34 16 38 1 35 17 18 ar 36 17 19 ar 37 18 20 ar 38 18 39 1 39 19 21 ar 40 19 40 1 41 20 22 ar 42 20 41 1 43 21 22 ar 44 21 42 1 45 22 43 1