@MOLECULE ceratinadin a 60 64 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR 3.2734 3.1512 0.4146 Br 1 UNL1 0.0045 2 BR 1.1123 -1.3639 -2.2148 Br 1 UNL1 -0.0325 3 O -1.1431 2.8925 -1.3953 O.2 1 UNL1 -0.1179 4 O 0.3678 2.3057 1.7547 O.3 1 UNL1 -0.5494 5 O 3.1725 0.5731 -1.2505 O.2 1 UNL1 -0.3243 6 O -5.0029 3.1620 0.8700 O.2 1 UNL1 -0.4783 7 O -0.9465 -0.5973 1.8019 O.3 1 UNL1 -0.4608 8 O 0.8847 -5.2585 -0.4090 O.3 1 UNL1 -0.4860 9 O 1.6217 -0.0167 2.2987 O.2 1 UNL1 -0.6012 10 O 4.2360 -0.8135 2.3508 O.3 1 UNL1 -0.4159 11 N -2.4842 3.1268 -1.3300 N.2 1 UNL1 -0.0990 12 N -5.0646 1.3620 -0.5318 N.am 1 UNL1 -0.5721 13 N -2.7420 -2.1358 0.3903 N.ar 1 UNL1 -0.2003 14 N -4.7105 -1.7773 -0.6250 N.ar 1 UNL1 -0.4021 15 N 2.6661 -3.6086 0.6949 N.ar 1 UNL1 -0.3242 16 C -0.7434 1.9455 -0.3408 C.3 1 UNL1 0.0887 17 C -1.9904 1.8361 0.5591 C.3 1 UNL1 -0.3122 18 C 0.4621 2.6000 0.3835 C.3 1 UNL1 0.1433 19 C -0.4665 0.6635 -1.0622 C.2 1 UNL1 -0.1513 20 C -3.0103 2.5495 -0.2980 C.2 1 UNL1 -0.0570 21 C 1.7847 2.1513 -0.1504 C.2 1 UNL1 -0.1701 22 C 0.7843 0.2748 -1.3279 C.2 1 UNL1 -0.0710 23 C 1.9374 1.0616 -0.9219 C.2 1 UNL1 0.1826 24 C -4.4476 2.4381 0.0769 C.2 1 UNL1 0.5901 25 C -6.2634 0.7653 0.0623 C.3 1 UNL1 -0.0449 26 C -5.8859 -0.3452 1.0815 C.3 1 UNL1 -0.2939 27 C -4.7318 -1.1497 0.6175 C.ar 1 UNL1 0.0503 28 C -1.3975 -2.5223 0.5599 C.ar 1 UNL1 -0.0209 29 C -3.5119 -1.3693 1.2657 C.ar 1 UNL1 -0.1402 30 C 0.9099 -2.0263 1.2563 C.ar 1 UNL1 -0.3400 31 C -0.4730 -1.7027 1.2174 C.ar 1 UNL1 0.3463 32 C 1.3439 -3.2398 0.6862 C.ar 1 UNL1 0.2278 33 C 3.6634 1.0806 -2.4915 C.3 1 UNL1 -0.1915 34 C -3.5088 -2.3565 -0.7598 C.ar 1 UNL1 0.0584 35 C -0.9588 -3.7527 0.0140 C.ar 1 UNL1 -0.1751 36 C 0.3667 -4.0958 0.0826 C.ar 1 UNL1 0.1286 37 C 1.8828 -1.1200 1.8195 C.ar 1 UNL1 0.4872 38 C 3.2691 -1.5862 1.8058 C.ar 1 UNL1 0.0628 39 C 3.6298 -2.7768 1.2449 C.ar 1 UNL1 -0.0360 40 H -1.8601 2.3433 1.5425 H 1 UNL1 0.2130 41 H -2.2770 0.7959 0.7975 H 1 UNL1 0.1885 42 H 0.3367 3.7175 0.3497 H 1 UNL1 0.1876 43 H -1.3506 0.1028 -1.3710 H 1 UNL1 0.1820 44 H 0.8974 1.5180 2.0020 H 1 UNL1 0.3491 45 H -4.5291 0.7286 -1.1157 H 1 UNL1 0.3189 46 H -6.8737 0.3281 -0.7628 H 1 UNL1 0.1537 47 H -6.8753 1.5518 0.5594 H 1 UNL1 0.1639 48 H -5.6624 0.1153 2.0670 H 1 UNL1 0.1627 49 H -6.7691 -1.0000 1.2433 H 1 UNL1 0.1649 50 H -3.1661 -1.0644 2.2339 H 1 UNL1 0.1985 51 H -1.6862 -4.4178 -0.4526 H 1 UNL1 0.1769 52 H 4.6359 0.5789 -2.5738 H 1 UNL1 0.1518 53 H 3.7911 2.1665 -2.4476 H 1 UNL1 0.1409 54 H 3.0090 0.7972 -3.3204 H 1 UNL1 0.1363 55 H -3.1671 -2.9084 -1.6161 H 1 UNL1 0.1873 56 H 2.9431 -4.4719 0.2361 H 1 UNL1 0.3374 57 H 4.6682 -3.1189 1.2088 H 1 UNL1 0.1955 58 H -0.1945 -0.0211 2.1794 H 1 UNL1 0.3877 59 H 0.1972 -5.7971 -0.8727 H 1 UNL1 0.3443 60 H 3.8456 0.0776 2.6088 H 1 UNL1 0.3561 @BOND 1 54 33 1 2 52 33 1 3 33 53 1 4 33 5 1 5 2 22 1 6 55 34 1 7 3 11 1 8 3 16 1 9 43 19 1 10 11 20 2 11 22 19 2 12 22 23 1 13 5 23 1 14 45 12 1 15 19 16 1 16 23 21 2 17 59 8 1 18 46 25 1 19 34 14 ar 20 34 13 ar 21 14 27 ar 22 12 25 1 23 12 24 am 24 51 35 1 25 8 36 1 26 16 18 1 27 16 17 1 28 20 24 1 29 20 17 1 30 21 18 1 31 21 1 1 32 35 36 ar 33 35 28 ar 34 25 47 1 35 25 26 1 36 24 6 2 37 36 32 ar 38 56 15 1 39 42 18 1 40 18 4 1 41 13 28 1 42 13 29 ar 43 17 41 1 44 17 40 1 45 28 31 ar 46 27 26 1 47 27 29 ar 48 32 15 ar 49 32 30 ar 50 15 39 ar 51 26 49 1 52 26 48 1 53 57 39 1 54 31 30 ar 55 31 7 1 56 39 38 ar 57 30 37 ar 58 29 50 1 59 4 44 1 60 7 58 1 61 38 37 ar 62 38 10 1 63 37 9 2 64 10 60 1