@MOLECULE maedamine b 53 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR -2.2717 1.7879 1.9552 Br 1 UNL1 -0.0123 2 BR -4.2957 -2.6573 -0.9434 Br 1 UNL1 -0.0135 3 BR 3.8150 2.9607 -0.5630 Br 1 UNL1 -0.0326 4 O -4.3160 0.0121 0.5370 O.3 1 UNL1 -0.3421 5 O 4.3953 -4.0489 0.5981 O.2 1 UNL1 -0.4807 6 O 6.5826 2.2974 0.0313 O.3 1 UNL1 -0.2858 7 N 1.5957 -2.0968 -0.4734 N.ar 1 UNL1 -0.2825 8 N 2.4289 -3.7157 1.6454 N.ar 1 UNL1 -0.4660 9 N -7.8367 2.8886 -0.8884 N.3 1 UNL1 -0.5202 10 C 3.7312 -2.2718 -1.6131 C.3 1 UNL1 -0.2631 11 C -6.0121 1.4045 -0.2008 C.3 1 UNL1 -0.3091 12 C 2.7907 -2.6142 -0.4977 C.ar 1 UNL1 0.0808 13 C -4.6209 0.8912 -0.5626 C.3 1 UNL1 -0.0350 14 C -0.5531 -1.7221 0.5730 C.ar 1 UNL1 -0.0032 15 C 4.5376 -1.0776 -1.1944 C.ar 1 UNL1 -0.0680 16 C 0.7729 -2.3536 0.6090 C.ar 1 UNL1 -0.0068 17 C -6.4337 2.5103 -1.1803 C.3 1 UNL1 -0.1095 18 C -3.0614 -0.5181 0.4787 C.ar 1 UNL1 0.1969 19 C 3.3170 -3.5013 0.5668 C.ar 1 UNL1 0.5002 20 C -0.7395 -0.4707 1.1668 C.ar 1 UNL1 -0.1134 21 C -1.6086 -2.3766 -0.0675 C.ar 1 UNL1 -0.1172 22 C 1.1752 -3.1398 1.6640 C.ar 1 UNL1 0.0174 23 C -1.9962 0.1181 1.1202 C.ar 1 UNL1 -0.0937 24 C -2.8561 -1.7690 -0.1071 C.ar 1 UNL1 -0.0938 25 C 3.9137 0.1734 -1.1182 C.ar 1 UNL1 -0.0958 26 C 5.8817 -1.2132 -0.8513 C.ar 1 UNL1 -0.0777 27 C 4.6446 1.2693 -0.6968 C.ar 1 UNL1 -0.1301 28 C 6.6232 -0.1089 -0.4357 C.ar 1 UNL1 -0.2856 29 C 5.9997 1.1368 -0.3575 C.ar 1 UNL1 0.2323 30 C -8.2823 4.0070 -1.7430 C.3 1 UNL1 -0.2763 31 C 7.9515 2.2378 0.4117 C.3 1 UNL1 -0.2082 32 H 4.3824 -3.1419 -1.8545 H 1 UNL1 0.1769 33 H 3.1673 -2.0525 -2.5500 H 1 UNL1 0.1820 34 H -6.7485 0.5736 -0.2216 H 1 UNL1 0.1745 35 H -6.0192 1.7725 0.8442 H 1 UNL1 0.1593 36 H -4.6131 0.3136 -1.5017 H 1 UNL1 0.1319 37 H -3.8704 1.6971 -0.6150 H 1 UNL1 0.1290 38 H -6.3983 2.1297 -2.2261 H 1 UNL1 0.1430 39 H -5.7311 3.3688 -1.1211 H 1 UNL1 0.1124 40 H 0.1052 0.0292 1.6486 H 1 UNL1 0.1857 41 H -1.4354 -3.3489 -0.5342 H 1 UNL1 0.1804 42 H 0.5388 -3.3360 2.5324 H 1 UNL1 0.1829 43 H 2.8538 0.2615 -1.3789 H 1 UNL1 0.1857 44 H 6.3582 -2.1954 -0.8947 H 1 UNL1 0.1671 45 H 2.7373 -4.3002 2.4175 H 1 UNL1 0.3264 46 H -7.9484 3.1267 0.0962 H 1 UNL1 0.2509 47 H 7.6691 -0.2314 -0.1739 H 1 UNL1 0.1678 48 H -7.6944 4.9300 -1.6325 H 1 UNL1 0.1153 49 H -9.3360 4.2325 -1.5065 H 1 UNL1 0.1457 50 H -8.2472 3.6956 -2.8006 H 1 UNL1 0.1468 51 H 8.0913 1.5837 1.2777 H 1 UNL1 0.1373 52 H 8.1551 3.2836 0.6836 H 1 UNL1 0.1576 53 H 8.5792 1.9332 -0.4310 H 1 UNL1 0.1360 @BOND 1 50 30 1 2 33 10 1 3 38 17 1 4 32 10 1 5 30 48 1 6 30 49 1 7 30 9 1 8 10 15 1 9 10 12 1 10 36 13 1 11 43 25 1 12 15 25 ar 13 15 26 ar 14 17 39 1 15 17 9 1 16 17 11 1 17 25 27 ar 18 2 24 1 19 44 26 1 20 9 46 1 21 26 28 ar 22 27 3 1 23 27 29 ar 24 37 13 1 25 13 11 1 26 13 4 1 27 41 21 1 28 12 7 ar 29 12 19 ar 30 7 16 ar 31 28 29 ar 32 28 47 1 33 53 31 1 34 29 6 1 35 34 11 1 36 11 35 1 37 24 21 ar 38 24 18 ar 39 21 14 ar 40 6 31 1 41 31 52 1 42 31 51 1 43 18 4 1 44 18 23 ar 45 19 5 2 46 19 8 ar 47 14 16 1 48 14 20 ar 49 16 22 ar 50 23 20 ar 51 23 1 1 52 20 40 1 53 8 22 ar 54 8 45 1 55 22 42 1