@MOLECULE cestex 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0179 -0.6655 -2.0706 O.2 1 UNL1111111111 -0.5456 2 O 1.0519 2.8386 1.4013 O.2 1 UNL1111111111 -0.5337 3 N -0.6960 0.5544 -0.7449 N.am 1 UNL1111111111 -0.5098 4 N 1.9144 1.6310 -0.3066 N.am 1 UNL1111111111 -0.4946 5 C 1.7814 0.4392 -1.1576 C.3 1 UNL1111111111 0.0621 6 C -2.9673 -0.1234 0.0706 C.3 1 UNL1111111111 -0.1748 7 C 0.3548 0.4983 -1.7653 C.3 1 UNL1111111111 -0.0888 8 C -3.8357 1.1319 -0.1184 C.3 1 UNL1111111111 -0.2646 9 C -3.8182 -1.3927 -0.1037 C.3 1 UNL1111111111 -0.2604 10 C -1.8819 -0.1226 -0.9899 C.2 1 UNL1111111111 0.5648 11 C -4.9848 1.1282 0.8969 C.3 1 UNL1111111111 -0.2605 12 C -4.9744 -1.3953 0.9019 C.3 1 UNL1111111111 -0.2658 13 C -5.8376 -0.1372 0.7363 C.3 1 UNL1111111111 -0.2654 14 C 2.1240 -0.8356 -0.4134 C.ar 1 UNL1111111111 -0.0870 15 C -0.3756 1.1318 0.5569 C.3 1 UNL1111111111 -0.1471 16 C 3.2450 2.2241 -0.1493 C.3 1 UNL1111111111 -0.0607 17 C 0.9210 1.9372 0.5973 C.2 1 UNL1111111111 0.5709 18 C 4.2098 1.3155 0.6298 C.3 1 UNL1111111111 -0.2954 19 C 3.4208 -1.0030 0.0954 C.ar 1 UNL1111111111 0.0183 20 C 4.5009 0.0143 -0.1266 C.3 1 UNL1111111111 -0.2859 21 C 1.1877 -1.8525 -0.2324 C.ar 1 UNL1111111111 -0.1395 22 C 3.7368 -2.1528 0.8222 C.ar 1 UNL1111111111 -0.1844 23 C 1.5099 -3.0012 0.4870 C.ar 1 UNL1111111111 -0.1633 24 C 2.7843 -3.1475 1.0260 C.ar 1 UNL1111111111 -0.1289 25 H 2.5086 0.5389 -2.0167 H 1 UNL1111111111 0.1573 26 H -2.5337 -0.1280 1.0982 H 1 UNL1111111111 0.1543 27 H 0.2678 1.4126 -2.4033 H 1 UNL1111111111 0.1582 28 H 0.1894 -0.3760 -2.4427 H 1 UNL1111111111 0.1810 29 H -4.2417 1.1556 -1.1496 H 1 UNL1111111111 0.1527 30 H -3.2296 2.0500 -0.0103 H 1 UNL1111111111 0.1388 31 H -3.1917 -2.2947 0.0206 H 1 UNL1111111111 0.1390 32 H -4.2085 -1.4450 -1.1409 H 1 UNL1111111111 0.1614 33 H -5.6117 2.0284 0.7616 H 1 UNL1111111111 0.1327 34 H -4.5848 1.1871 1.9265 H 1 UNL1111111111 0.1371 35 H -4.5825 -1.4517 1.9343 H 1 UNL1111111111 0.1345 36 H -5.5935 -2.3003 0.7615 H 1 UNL1111111111 0.1323 37 H -6.6592 -0.1395 1.4747 H 1 UNL1111111111 0.1283 38 H -6.3212 -0.1418 -0.2590 H 1 UNL1111111111 0.1396 39 H -0.2838 0.3287 1.3333 H 1 UNL1111111111 0.1646 40 H -1.2044 1.8147 0.8784 H 1 UNL1111111111 0.1802 41 H 3.1355 3.2030 0.3833 H 1 UNL1111111111 0.1715 42 H 3.6509 2.4550 -1.1597 H 1 UNL1111111111 0.1382 43 H 3.7887 1.0892 1.6302 H 1 UNL1111111111 0.1620 44 H 5.1516 1.8643 0.8209 H 1 UNL1111111111 0.1476 45 H 5.4857 -0.3846 0.1958 H 1 UNL1111111111 0.1494 46 H 4.6222 0.2130 -1.2118 H 1 UNL1111111111 0.1516 47 H 0.1863 -1.7731 -0.6591 H 1 UNL1111111111 0.1694 48 H 4.7370 -2.2764 1.2336 H 1 UNL1111111111 0.1531 49 H 0.7642 -3.7821 0.6229 H 1 UNL1111111111 0.1551 50 H 3.0396 -4.0372 1.5982 H 1 UNL1111111111 0.1503 @BOND 1 1 10 2 2 2 17 2 3 3 7 1 4 3 10 am 5 3 15 1 6 4 5 1 7 4 16 1 8 4 17 am 9 5 7 1 10 5 14 1 11 5 25 1 12 6 8 1 13 6 9 1 14 6 10 1 15 6 26 1 16 7 27 1 17 7 28 1 18 8 11 1 19 8 29 1 20 8 30 1 21 9 12 1 22 9 31 1 23 9 32 1 24 11 13 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 35 1 29 12 36 1 30 13 37 1 31 13 38 1 32 14 19 ar 33 14 21 ar 34 15 17 1 35 15 39 1 36 15 40 1 37 16 18 1 38 16 41 1 39 16 42 1 40 18 20 1 41 18 43 1 42 18 44 1 43 19 20 1 44 19 22 ar 45 20 45 1 46 20 46 1 47 21 23 ar 48 21 47 1 49 22 24 ar 50 22 48 1 51 23 24 ar 52 23 49 1 53 24 50 1