@MOLECULE brucine n-oxide 56 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.7211 -3.8915 -0.1121 O.3 1 UNL1 -0.7344 2 O 3.4678 2.1003 -0.3917 O.3 1 UNL1 -0.4004 3 O -0.7814 3.7519 -0.0967 O.2 1 UNL1 -0.4889 4 O -4.6809 -1.3940 0.4541 O.3 1 UNL1 -0.3003 5 O -4.9140 1.3217 0.2825 O.3 1 UNL1 -0.3046 6 N 1.8896 -2.6124 -0.2890 N.4 1 UNL1 0.3343 7 N -0.1456 1.6185 -0.5445 N.am 1 UNL1 -0.4733 8 C 0.2417 -0.7806 -0.4116 C.3 1 UNL1 0.0075 9 C 0.8397 -1.8370 0.5372 C.3 1 UNL1 -0.0466 10 C 0.9540 0.6175 -0.4026 C.3 1 UNL1 0.0612 11 C 1.7046 0.9766 0.8936 C.3 1 UNL1 -0.2180 12 C 2.5199 -0.2141 1.4076 C.3 1 UNL1 -0.1139 13 C 1.4757 -1.2776 1.8045 C.3 1 UNL1 -0.3078 14 C 0.3755 -1.4322 -1.8092 C.3 1 UNL1 -0.2983 15 C 1.6656 -2.2445 -1.7571 C.3 1 UNL1 -0.2116 16 C -1.1945 -0.4232 -0.1640 C.ar 1 UNL1 -0.1048 17 C 3.3113 -2.2522 0.1264 C.3 1 UNL1 -0.2323 18 C 3.4683 -0.7868 0.3928 C.2 1 UNL1 -0.0157 19 C 2.4848 2.2716 0.6150 C.3 1 UNL1 0.1177 20 C -1.3797 0.9707 -0.2815 C.ar 1 UNL1 0.1699 21 C 1.5676 3.3404 -0.0181 C.3 1 UNL1 -0.4054 22 C 0.1169 2.9476 -0.1902 C.2 1 UNL1 0.5920 23 C 4.4236 -0.0821 -0.2212 C.2 1 UNL1 -0.2285 24 C -2.2666 -1.2648 0.0756 C.ar 1 UNL1 -0.2181 25 C 4.6258 1.3826 -0.0106 C.3 1 UNL1 -0.0330 26 C -2.6402 1.5459 -0.1727 C.ar 1 UNL1 -0.2183 27 C -3.5359 -0.6996 0.2037 C.ar 1 UNL1 0.1181 28 C -3.7195 0.6949 0.0716 C.ar 1 UNL1 0.1575 29 C -4.5497 -2.7999 0.6171 C.3 1 UNL1 -0.2068 30 C -5.9918 0.8355 -0.5126 C.3 1 UNL1 -0.1991 31 H 0.0514 -2.5921 0.8079 H 1 UNL1 0.1893 32 H 1.6446 0.7110 -1.2781 H 1 UNL1 0.1725 33 H 0.9517 1.2207 1.6954 H 1 UNL1 0.1681 34 H 3.1067 0.0969 2.3079 H 1 UNL1 0.1549 35 H 1.9356 -2.0919 2.3991 H 1 UNL1 0.1656 36 H 0.6965 -0.8473 2.4639 H 1 UNL1 0.1638 37 H 0.3785 -0.6812 -2.6167 H 1 UNL1 0.1642 38 H -0.4969 -2.0857 -2.0100 H 1 UNL1 0.1699 39 H 1.5933 -3.1903 -2.3366 H 1 UNL1 0.1844 40 H 2.5250 -1.6718 -2.1487 H 1 UNL1 0.1455 41 H 4.0042 -2.6369 -0.6515 H 1 UNL1 0.1660 42 H 3.5561 -2.8529 1.0372 H 1 UNL1 0.1886 43 H 2.9701 2.6506 1.5399 H 1 UNL1 0.1239 44 H 1.9742 3.6133 -1.0246 H 1 UNL1 0.2047 45 H 1.6127 4.2828 0.5668 H 1 UNL1 0.1868 46 H 5.1041 -0.5405 -0.9363 H 1 UNL1 0.1553 47 H -2.1118 -2.3375 0.1589 H 1 UNL1 0.1732 48 H 4.9272 1.6179 1.0273 H 1 UNL1 0.1268 49 H 5.3856 1.8056 -0.7011 H 1 UNL1 0.1451 50 H -2.7941 2.6241 -0.2660 H 1 UNL1 0.2125 51 H -5.5847 -3.1045 0.8208 H 1 UNL1 0.1471 52 H -3.9105 -3.0375 1.4737 H 1 UNL1 0.1386 53 H -4.1862 -3.2715 -0.3010 H 1 UNL1 0.1355 54 H -6.7694 1.5892 -0.3326 H 1 UNL1 0.1472 55 H -6.3257 -0.1465 -0.1615 H 1 UNL1 0.1415 56 H -5.7189 0.8027 -1.5701 H 1 UNL1 0.1305 @BOND 1 37 14 1 2 39 15 1 3 40 15 1 4 38 14 1 5 14 15 1 6 14 8 1 7 15 6 1 8 56 30 1 9 32 10 1 10 44 21 1 11 46 23 1 12 49 25 1 13 41 17 1 14 7 10 1 15 7 20 1 16 7 22 am 17 30 54 1 18 30 55 1 19 30 5 1 20 8 10 1 21 8 16 1 22 8 9 1 23 10 11 1 24 2 25 1 25 2 19 1 26 53 29 1 27 6 1 1 28 6 17 1 29 6 9 1 30 20 26 ar 31 20 16 ar 32 50 26 1 33 23 25 1 34 23 18 2 35 22 3 2 36 22 21 1 37 26 28 ar 38 16 24 ar 39 21 45 1 40 21 19 1 41 25 48 1 42 28 27 ar 43 28 5 1 44 24 47 1 45 24 27 ar 46 17 18 1 47 17 42 1 48 27 4 1 49 18 12 1 50 4 29 1 51 9 31 1 52 9 13 1 53 19 11 1 54 19 43 1 55 29 51 1 56 29 52 1 57 11 12 1 58 11 33 1 59 12 13 1 60 12 34 1 61 13 35 1 62 13 36 1