@MOLECULE loxtidine 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8322 -1.1857 2.0982 O.3 1 UNL111111111 -0.1015 2 O 2.4163 -0.9223 -3.5460 O.3 1 UNL111111111 -0.3551 3 N -3.0173 -0.5007 0.4344 N.3 1 UNL111111111 0.0354 4 N 2.8830 2.0670 0.7869 N.pl3 1 UNL111111111 -0.6967 5 N 0.8806 2.1581 -0.6635 N.ar 1 UNL111111111 0.0969 6 N 2.3355 0.4856 -1.0117 N.ar 1 UNL111111111 -0.4423 7 N 0.4355 1.4902 -1.7745 N.ar 1 UNL111111111 -0.4032 8 C -4.4563 -0.3273 0.7564 C.3 1 UNL111111111 -0.4534 9 C -2.6560 0.2552 -0.7913 C.3 1 UNL111111111 -0.4727 10 C -4.7429 1.1640 1.0168 C.3 1 UNL111111111 -0.3601 11 C -2.8999 1.7564 -0.5603 C.3 1 UNL111111111 -0.3270 12 C -4.3703 2.0060 -0.2099 C.3 1 UNL111111111 -0.4204 13 C -2.6977 -1.9424 0.2655 C.3 1 UNL111111111 -0.8751 14 C -1.2035 -2.1527 0.2623 C.ar 1 UNL111111111 0.5168 15 C -0.4123 -1.4848 1.1972 C.ar 1 UNL111111111 -0.5183 16 C -0.6278 -3.0492 -0.6380 C.ar 1 UNL111111111 -0.4223 17 C 0.9567 -1.7377 1.2131 C.ar 1 UNL111111111 0.1894 18 C 0.7464 -3.2978 -0.5939 C.ar 1 UNL111111111 -0.1167 19 C 1.5536 -2.6494 0.3301 C.ar 1 UNL111111111 -0.3275 20 C 2.7949 0.7662 2.9377 C.3 1 UNL111111111 -0.5627 21 C 1.4593 0.0676 2.6728 C.3 1 UNL111111111 -0.1492 22 C 3.5550 1.0603 1.6342 C.3 1 UNL111111111 -0.0650 23 C 2.0932 1.5715 -0.2377 C.ar 1 UNL111111111 0.3163 24 C 1.2943 0.4619 -1.9430 C.ar 1 UNL111111111 0.2614 25 C 0.3584 3.4840 -0.3794 C.3 1 UNL111111111 -0.7454 26 C 1.1699 -0.6132 -2.9692 C.3 1 UNL111111111 -0.4498 27 H -4.6760 -0.9110 1.6774 H 1 UNL111111111 0.2332 28 H -5.1249 -0.7085 -0.0438 H 1 UNL111111111 0.2377 29 H -1.5732 0.0844 -0.9917 H 1 UNL111111111 0.2416 30 H -3.2128 -0.0888 -1.6863 H 1 UNL111111111 0.2318 31 H -5.8050 1.3014 1.2782 H 1 UNL111111111 0.1766 32 H -4.1536 1.4998 1.8918 H 1 UNL111111111 0.2151 33 H -2.2483 2.1091 0.2622 H 1 UNL111111111 0.2086 34 H -2.6032 2.3195 -1.4633 H 1 UNL111111111 0.1686 35 H -4.5430 3.0777 -0.0075 H 1 UNL111111111 0.1580 36 H -5.0180 1.7460 -1.0665 H 1 UNL111111111 0.2099 37 H -3.1649 -2.3785 -0.6442 H 1 UNL111111111 0.2867 38 H -3.1209 -2.4993 1.1368 H 1 UNL111111111 0.3245 39 H -0.8798 -0.7824 1.8833 H 1 UNL111111111 0.2172 40 H -1.2429 -3.5625 -1.3700 H 1 UNL111111111 0.2134 41 H 1.1898 -4.0049 -1.2946 H 1 UNL111111111 0.1876 42 H 2.6258 -2.8164 0.3706 H 1 UNL111111111 0.2421 43 H 2.6293 1.6879 3.5223 H 1 UNL111111111 0.2189 44 H 3.4283 0.1112 3.5740 H 1 UNL111111111 0.2513 45 H 0.8154 0.6484 1.9898 H 1 UNL111111111 0.1556 46 H 0.9076 -0.1518 3.6042 H 1 UNL111111111 0.1662 47 H 3.7070 0.1130 1.0560 H 1 UNL111111111 0.2242 48 H 4.5715 1.4607 1.8563 H 1 UNL111111111 0.1691 49 H 2.4932 2.8491 1.3038 H 1 UNL111111111 0.4403 50 H 0.0802 3.5550 0.6875 H 1 UNL111111111 0.2735 51 H -0.5555 3.6729 -0.9831 H 1 UNL111111111 0.2921 52 H 1.0923 4.2720 -0.6284 H 1 UNL111111111 0.2550 53 H 0.5474 -0.2986 -3.8330 H 1 UNL111111111 0.2853 54 H 0.7494 -1.5385 -2.5124 H 1 UNL111111111 0.2414 55 H 3.1125 -0.9664 -2.8489 H 1 UNL111111111 0.3225 @BOND 1 1 17 1 2 1 21 1 3 2 26 1 4 2 55 1 5 3 8 1 6 3 9 1 7 3 13 1 8 4 22 1 9 4 23 1 10 4 49 1 11 5 7 ar 12 5 23 ar 13 5 25 1 14 6 23 ar 15 6 24 ar 16 7 24 ar 17 8 10 1 18 8 27 1 19 8 28 1 20 9 11 1 21 9 29 1 22 9 30 1 23 10 12 1 24 10 31 1 25 10 32 1 26 11 12 1 27 11 33 1 28 11 34 1 29 12 35 1 30 12 36 1 31 13 14 1 32 13 37 1 33 13 38 1 34 14 15 ar 35 14 16 ar 36 15 17 ar 37 15 39 1 38 16 18 ar 39 16 40 1 40 17 19 ar 41 18 19 ar 42 18 41 1 43 19 42 1 44 20 21 1 45 20 22 1 46 20 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 24 26 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1