@MOLECULE echitamidine 49 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3519 -1.7749 -0.8905 O.3 1 UNL111111111 -0.5695 2 O -0.4806 3.1691 -0.4469 O.3 1 UNL111111111 -0.4635 3 O -2.2515 2.7524 0.8603 O.2 1 UNL111111111 -0.5235 4 N -0.4010 -2.7564 0.2545 N.3 1 UNL111111111 -0.4237 5 N 1.6012 1.4973 -0.3413 N.pl3 1 UNL111111111 -0.4750 6 C 1.0590 -0.7954 -0.0810 C.3 1 UNL111111111 -0.0232 7 C 0.3629 -1.7039 0.9840 C.3 1 UNL111111111 0.0661 8 C -1.5439 -0.0799 0.9951 C.3 1 UNL111111111 -0.0464 9 C -0.5689 -0.8861 1.8878 C.3 1 UNL111111111 -0.3152 10 C 0.7446 -1.4426 -1.4527 C.3 1 UNL111111111 -0.3024 11 C -2.2333 -1.0073 -0.0334 C.3 1 UNL111111111 -0.2161 12 C 0.5383 0.6483 -0.0501 C.2 1 UNL111111111 0.2907 13 C 0.1956 -2.8374 -1.1005 C.3 1 UNL111111111 -0.1101 14 C -1.8544 -2.4852 0.2180 C.3 1 UNL111111111 -0.1163 15 C -0.7158 0.9920 0.3349 C.2 1 UNL111111111 -0.3609 16 C 2.5445 -0.5854 0.0301 C.ar 1 UNL111111111 -0.1240 17 C -3.7685 -0.8481 0.0187 C.3 1 UNL111111111 0.1728 18 C 2.8164 0.7930 -0.2066 C.ar 1 UNL111111111 0.1907 19 C 3.5803 -1.4666 0.2340 C.ar 1 UNL111111111 -0.0955 20 C -1.2607 2.3320 0.3139 C.2 1 UNL111111111 0.6474 21 C -4.2334 0.5089 -0.4972 C.3 1 UNL111111111 -0.4760 22 C 4.1083 1.2867 -0.2610 C.ar 1 UNL111111111 -0.2374 23 C 4.8946 -0.9731 0.1968 C.ar 1 UNL111111111 -0.1986 24 C 5.1486 0.3711 -0.0531 C.ar 1 UNL111111111 -0.0890 25 C -0.9230 4.5163 -0.5411 C.3 1 UNL111111111 -0.1548 26 H 1.1391 -2.2349 1.5865 H 1 UNL111111111 0.1479 27 H -2.3152 0.4015 1.6487 H 1 UNL111111111 0.1635 28 H 0.0129 -0.2036 2.5337 H 1 UNL111111111 0.1537 29 H -1.1203 -1.5489 2.5781 H 1 UNL111111111 0.1566 30 H 1.6367 -1.5019 -2.0961 H 1 UNL111111111 0.1561 31 H 0.0027 -0.8495 -2.0155 H 1 UNL111111111 0.1592 32 H -1.8962 -0.7319 -1.0610 H 1 UNL111111111 0.1641 33 H -0.5272 -3.2048 -1.8510 H 1 UNL111111111 0.1408 34 H 1.0158 -3.5864 -1.0490 H 1 UNL111111111 0.1430 35 H -2.2671 -2.8299 1.1926 H 1 UNL111111111 0.1382 36 H -2.3129 -3.1331 -0.5606 H 1 UNL111111111 0.1377 37 H -4.1609 -1.0545 1.0379 H 1 UNL111111111 0.1069 38 H 1.5103 2.4943 -0.4142 H 1 UNL111111111 0.3451 39 H 3.3916 -2.5228 0.4174 H 1 UNL111111111 0.1590 40 H -5.3279 0.5452 -0.5616 H 1 UNL111111111 0.1585 41 H -3.9040 1.3276 0.1563 H 1 UNL111111111 0.1752 42 H -3.8489 0.7062 -1.5051 H 1 UNL111111111 0.1590 43 H 4.3151 2.3335 -0.4515 H 1 UNL111111111 0.1653 44 H 5.7228 -1.6577 0.3629 H 1 UNL111111111 0.1532 45 H -4.3920 -2.6676 -0.5093 H 1 UNL111111111 0.3051 46 H 6.1781 0.7280 -0.0856 H 1 UNL111111111 0.1490 47 H -0.2061 4.9686 -1.2346 H 1 UNL111111111 0.1374 48 H -0.8883 4.9905 0.4453 H 1 UNL111111111 0.1358 49 H -1.9423 4.5524 -0.9423 H 1 UNL111111111 0.1430 @BOND 1 1 17 1 2 1 45 1 3 2 20 1 4 2 25 1 5 3 20 2 6 4 7 1 7 4 13 1 8 4 14 1 9 5 12 1 10 5 18 1 11 5 38 1 12 6 7 1 13 6 10 1 14 6 12 1 15 6 16 1 16 7 9 1 17 7 26 1 18 8 9 1 19 8 11 1 20 8 15 1 21 8 27 1 22 9 28 1 23 9 29 1 24 10 13 1 25 10 30 1 26 10 31 1 27 11 14 1 28 11 17 1 29 11 32 1 30 12 15 2 31 13 33 1 32 13 34 1 33 14 35 1 34 14 36 1 35 15 20 1 36 16 18 ar 37 16 19 ar 38 17 21 1 39 17 37 1 40 18 22 ar 41 19 23 ar 42 19 39 1 43 21 40 1 44 21 41 1 45 21 42 1 46 22 24 ar 47 22 43 1 48 23 24 ar 49 23 44 1 50 24 46 1 51 25 47 1 52 25 48 1 53 25 49 1