@MOLECULE dia-aurantiamide acetate 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9385 -3.7807 -0.0294 O.3 1 UNL1111111111 -0.1836 2 O 0.2782 -1.0828 -1.5030 O.2 1 UNL1111111111 -0.3507 3 O -2.2447 -0.3907 1.5372 O.2 1 UNL1111111111 -0.2976 4 O 0.5670 -5.3511 1.5218 O.2 1 UNL1111111111 -0.3464 5 N 1.4904 -0.8422 0.4120 N.am 1 UNL1111111111 -0.7830 6 N -1.7207 0.5253 -0.4614 N.am 1 UNL1111111111 -0.5318 7 C 2.3992 -1.9504 0.1185 C.3 1 UNL1111111111 0.4558 8 C -0.3416 0.7324 -0.0377 C.3 1 UNL1111111111 0.2699 9 C 3.8248 -1.6297 0.6262 C.3 1 UNL1111111111 -0.9929 10 C 0.2940 1.9510 -0.7439 C.3 1 UNL1111111111 -1.0359 11 C 0.4753 -0.5072 -0.4565 C.2 1 UNL1111111111 0.3158 12 C 1.9415 -3.2406 0.8289 C.3 1 UNL1111111111 -0.5946 13 C 4.3660 -0.3860 0.0006 C.ar 1 UNL1111111111 0.4000 14 C -0.0781 3.2212 -0.0435 C.ar 1 UNL1111111111 0.4297 15 C 4.1570 0.8510 0.6151 C.ar 1 UNL1111111111 -0.3244 16 C 5.0955 -0.4650 -1.1871 C.ar 1 UNL1111111111 -0.3311 17 C -2.6091 -0.0682 0.4240 C.2 1 UNL1111111111 0.1891 18 C -1.2418 3.9058 -0.4002 C.ar 1 UNL1111111111 -0.3899 19 C 0.7460 3.7282 0.9640 C.ar 1 UNL1111111111 -0.3380 20 C 4.7063 2.0025 0.0577 C.ar 1 UNL1111111111 -0.1523 21 C 5.6477 0.6877 -1.7394 C.ar 1 UNL1111111111 -0.1504 22 C -4.0081 -0.2025 -0.0567 C.ar 1 UNL1111111111 0.0790 23 C -1.5716 5.0981 0.2396 C.ar 1 UNL1111111111 -0.1202 24 C 0.4099 4.9189 1.6038 C.ar 1 UNL1111111111 -0.1269 25 C 5.4592 1.9186 -1.1122 C.ar 1 UNL1111111111 -0.2613 26 C -0.7461 5.6075 1.2403 C.ar 1 UNL1111111111 -0.2665 27 C 0.2525 -4.8359 0.4789 C.2 1 UNL1111111111 0.5046 28 C -4.7513 -1.2866 0.4112 C.ar 1 UNL1111111111 -0.2144 29 C -4.5865 0.7384 -0.9091 C.ar 1 UNL1111111111 -0.1821 30 C -0.8692 -5.1831 -0.4365 C.3 1 UNL1111111111 -0.9142 31 C -6.0665 -1.4557 -0.0124 C.ar 1 UNL1111111111 -0.1563 32 C -5.9003 0.5610 -1.3385 C.ar 1 UNL1111111111 -0.2584 33 C -6.6327 -0.5423 -0.9014 C.ar 1 UNL1111111111 -0.1416 34 H 2.4055 -2.1191 -0.9966 H 1 UNL1111111111 0.1678 35 H -0.3226 0.8798 1.0803 H 1 UNL1111111111 0.1946 36 H 4.4877 -2.4921 0.3973 H 1 UNL1111111111 0.3260 37 H 3.8339 -1.5461 1.7325 H 1 UNL1111111111 0.3340 38 H 1.5883 -0.3964 1.3098 H 1 UNL1111111111 0.4509 39 H 1.4006 1.8319 -0.7722 H 1 UNL1111111111 0.3316 40 H 0.0022 1.9842 -1.8147 H 1 UNL1111111111 0.3272 41 H 2.7568 -3.9815 0.9178 H 1 UNL1111111111 0.2398 42 H 1.5078 -3.0524 1.8273 H 1 UNL1111111111 0.2665 43 H -1.9074 0.5558 -1.4549 H 1 UNL1111111111 0.3541 44 H 3.5805 0.9182 1.5340 H 1 UNL1111111111 0.2220 45 H 5.2343 -1.4244 -1.6810 H 1 UNL1111111111 0.2196 46 H -1.8927 3.5072 -1.1749 H 1 UNL1111111111 0.2323 47 H 1.6530 3.1994 1.2478 H 1 UNL1111111111 0.2146 48 H 4.5577 2.9665 0.5413 H 1 UNL1111111111 0.1760 49 H 6.2301 0.6271 -2.6577 H 1 UNL1111111111 0.1748 50 H -2.4773 5.6320 -0.0390 H 1 UNL1111111111 0.1653 51 H 1.0519 5.3117 2.3890 H 1 UNL1111111111 0.1845 52 H 5.9002 2.8164 -1.5381 H 1 UNL1111111111 0.1778 53 H -1.0059 6.5387 1.7377 H 1 UNL1111111111 0.1871 54 H -4.3027 -1.9900 1.1158 H 1 UNL1111111111 0.2385 55 H -4.0296 1.6187 -1.2279 H 1 UNL1111111111 0.1797 56 H -1.6002 -4.3556 -0.4821 H 1 UNL1111111111 0.3049 57 H -1.3912 -6.0911 -0.1002 H 1 UNL1111111111 0.2838 58 H -0.5160 -5.3389 -1.4695 H 1 UNL1111111111 0.2965 59 H -6.6523 -2.2978 0.3509 H 1 UNL1111111111 0.1944 60 H -6.3550 1.2896 -2.0089 H 1 UNL1111111111 0.1832 61 H -7.6520 -0.6933 -1.2575 H 1 UNL1111111111 0.1736 @BOND 1 1 12 1 2 1 27 1 3 2 11 2 4 3 17 2 5 4 27 2 6 5 7 1 7 5 11 am 8 5 38 1 9 6 8 1 10 6 17 am 11 6 43 1 12 7 9 1 13 7 12 1 14 7 34 1 15 8 10 1 16 8 11 1 17 8 35 1 18 9 13 1 19 9 36 1 20 9 37 1 21 10 14 1 22 10 39 1 23 10 40 1 24 12 41 1 25 12 42 1 26 13 15 ar 27 13 16 ar 28 14 18 ar 29 14 19 ar 30 15 20 ar 31 15 44 1 32 16 21 ar 33 16 45 1 34 17 22 1 35 18 23 ar 36 18 46 1 37 19 24 ar 38 19 47 1 39 20 25 ar 40 20 48 1 41 21 25 ar 42 21 49 1 43 22 28 ar 44 22 29 ar 45 23 26 ar 46 23 50 1 47 24 26 ar 48 24 51 1 49 25 52 1 50 26 53 1 51 27 30 1 52 28 31 ar 53 28 54 1 54 29 32 ar 55 29 55 1 56 30 56 1 57 30 57 1 58 30 58 1 59 31 33 ar 60 31 59 1 61 32 33 ar 62 32 60 1 63 33 61 1