@MOLECULE tcmdc-123493 63 66 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.2744 0.8315 0.8283 C.3 1 UNL1 0.2480 2 C -1.2223 0.2143 -0.1484 C.3 1 UNL1 0.0683 3 C -0.7059 2.5076 0.5567 C.3 1 UNL1 0.0394 4 C -0.1602 1.3357 -0.3127 C.3 1 UNL1 0.0211 5 C 3.6289 0.9580 0.0368 C.3 1 UNL1 -0.0099 6 C -4.6582 1.4852 0.0228 C.ar 1 UNL1 0.1575 7 C -4.4176 -2.9438 0.4369 C.ar 1 UNL1 0.3122 8 C 5.4294 -1.6377 0.2927 C.ar 1 UNL1 -0.1001 9 C 6.6101 -2.2197 0.7235 C.ar 1 UNL1 -0.2412 10 C 7.8668 -0.7327 -0.7513 C.ar 1 UNL1 -0.2918 11 C 6.6654 -0.1604 -1.1686 C.ar 1 UNL1 -0.1062 12 C -0.6848 3.8596 -0.1533 C.3 1 UNL1 -0.0333 13 C 4.1673 0.0328 -1.0835 C.3 1 UNL1 -0.3330 14 C -8.4244 -2.9587 -0.4062 C.3 1 UNL1 -0.2316 15 C -8.3704 -0.4895 -0.7836 C.3 1 UNL1 -0.2388 16 C 10.1866 -1.9938 0.2551 C.3 1 UNL1 -0.2028 17 H -1.3745 -1.5961 0.5859 H 1 UNL1 0.3718 18 H 1.1975 0.1710 0.8112 H 1 UNL1 0.3374 19 H -1.6306 4.8244 1.2845 H 1 UNL1 0.3154 20 H 5.4380 1.8613 0.4593 H 1 UNL1 0.2615 21 H 4.4061 2.8307 -0.3884 H 1 UNL1 0.2684 22 C -6.3388 -1.7011 -0.1689 C.ar 1 UNL1 0.4440 23 C 5.4494 -0.6015 -0.6514 C.ar 1 UNL1 -0.0665 24 C 7.8265 -1.7566 0.1928 C.ar 1 UNL1 0.2429 25 O 2.1670 2.3538 -1.2880 O.2 1 UNL1 -0.5504 26 O -0.6557 -0.9117 0.4621 O.3 1 UNL1 -0.5636 27 O -0.7845 4.8983 0.7948 O.3 1 UNL1 -0.5299 28 C 2.2730 1.4910 -0.4387 C.2 1 UNL1 0.5710 29 O 8.9033 -2.4187 0.6927 O.3 1 UNL1 -0.3134 30 O -2.0888 2.2301 0.8241 O.3 1 UNL1 -0.4398 31 N 4.4720 2.1257 0.3345 N.3 1 UNL1 -0.6295 32 N 1.1588 0.9248 0.1398 N.am 1 UNL1 -0.5817 33 N -3.5767 -1.8901 0.5507 N.ar 1 UNL1 -0.5677 34 N -5.7942 0.8471 -0.2509 N.ar 1 UNL1 -0.3565 35 N -5.7261 -2.9029 0.1160 N.ar 1 UNL1 -0.5875 36 N -7.6362 -1.7324 -0.5457 N.pl3 1 UNL1 -0.3144 37 C -4.1790 -0.6963 0.3038 C.ar 1 UNL1 0.2721 38 C -5.5467 -0.5163 -0.0843 C.ar 1 UNL1 -0.1880 39 N -3.6298 0.5763 0.3685 N.ar 1 UNL1 -0.3712 40 H -2.1492 0.4587 1.8796 H 1 UNL1 0.1683 41 H -4.4919 2.5529 -0.0025 H 1 UNL1 0.2098 42 H -1.6601 -0.0846 -1.1237 H 1 UNL1 0.1512 43 H -3.9938 -3.9447 0.6339 H 1 UNL1 0.1990 44 H -0.1976 2.5652 1.5461 H 1 UNL1 0.1644 45 H -0.1056 1.6475 -1.3925 H 1 UNL1 0.1796 46 H 0.3005 4.0444 -0.6369 H 1 UNL1 0.1776 47 H -1.4940 3.9571 -0.8972 H 1 UNL1 0.1321 48 H -8.8344 -3.0515 0.6158 H 1 UNL1 0.1487 49 H -9.2502 -2.9693 -1.1355 H 1 UNL1 0.1471 50 H -7.7944 -3.8546 -0.5933 H 1 UNL1 0.1858 51 H -7.8123 0.1607 -1.4910 H 1 UNL1 0.1830 52 H -9.3595 -0.6963 -1.2209 H 1 UNL1 0.1503 53 H -8.5010 0.0910 0.1497 H 1 UNL1 0.1622 54 H 3.5348 0.3743 0.9910 H 1 UNL1 0.1616 55 H 3.4132 -0.7430 -1.3310 H 1 UNL1 0.1633 56 H 4.2925 0.6127 -2.0216 H 1 UNL1 0.1671 57 H 4.4777 -1.9893 0.6910 H 1 UNL1 0.1546 58 H 6.6149 -3.0228 1.4562 H 1 UNL1 0.1721 59 H 8.8049 -0.3808 -1.1660 H 1 UNL1 0.1639 60 H 6.6863 0.6367 -1.9117 H 1 UNL1 0.1521 61 H 10.3055 -2.1566 -0.8205 H 1 UNL1 0.1348 62 H 10.3679 -0.9492 0.5263 H 1 UNL1 0.1353 63 H 10.8549 -2.6585 0.8201 H 1 UNL1 0.1538 @BOND 1 56 13 1 2 60 11 1 3 51 15 1 4 45 4 1 5 55 13 1 6 25 28 2 7 52 15 1 8 11 10 ar 9 11 23 ar 10 59 10 1 11 49 14 1 12 42 2 1 13 13 23 1 14 13 5 1 15 47 12 1 16 61 16 1 17 15 36 1 18 15 53 1 19 10 24 ar 20 23 8 ar 21 46 12 1 22 50 14 1 23 36 14 1 24 36 22 1 25 28 5 1 26 28 32 am 27 14 48 1 28 21 31 1 29 4 2 1 30 4 32 1 31 4 3 1 32 34 38 ar 33 34 6 ar 34 22 38 ar 35 22 35 ar 36 12 3 1 37 12 27 1 38 2 26 1 39 2 1 1 40 38 37 ar 41 41 6 1 42 6 39 ar 43 5 31 1 44 5 54 1 45 35 7 ar 46 32 18 1 47 24 29 1 48 24 9 ar 49 16 62 1 50 16 29 1 51 16 63 1 52 8 57 1 53 8 9 ar 54 37 39 ar 55 37 33 ar 56 31 20 1 57 39 1 1 58 7 33 ar 59 7 43 1 60 26 17 1 61 3 30 1 62 3 44 1 63 9 58 1 64 27 19 1 65 30 1 1 66 1 40 1