@MOLECULE tcmdc-131928 61 65 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 6.0193 1.2540 0.8308 C.3 1 UNL1 0.0504 2 C 1.1350 0.2838 0.2686 C.ar 1 UNL1 -0.3546 3 C -4.1205 -0.5172 -0.7507 C.ar 1 UNL1 -0.1716 4 C 2.4429 -0.8408 -1.9918 C.ar 1 UNL1 0.0426 5 C -7.7080 -1.6305 1.2582 C.ar 1 UNL1 -0.1877 6 C -6.7045 -2.5307 1.0696 C.ar 1 UNL1 -0.0870 7 C -4.4665 -3.1163 0.2161 C.ar 1 UNL1 -0.1314 8 C 1.0585 -0.9068 -1.8900 C.ar 1 UNL1 -0.3609 9 C -3.3016 -2.7755 -0.4269 C.ar 1 UNL1 -0.1573 10 C -1.8417 -1.0867 -1.5976 C.3 1 UNL1 -0.0777 11 C 7.3089 0.4988 0.4569 C.3 1 UNL1 -0.2638 12 C 7.3045 -0.9155 1.0369 C.3 1 UNL1 -0.3352 13 C -9.6665 2.7612 0.8032 C.3 1 UNL1 -0.4685 14 H -7.3581 3.2797 -0.3758 H 1 UNL1 0.3328 15 H -1.4272 0.0459 0.1397 H 1 UNL1 0.3204 16 C 0.3941 -0.3630 -0.7648 C.ar 1 UNL1 0.3379 17 C -3.1330 -1.4613 -0.9153 C.ar 1 UNL1 -0.0194 18 O 5.5027 -0.3115 -1.5986 O.2 1 UNL1 -0.5036 19 O -5.3475 2.0293 -0.8879 O.2 1 UNL1 -0.4970 20 O 5.0551 3.3514 -0.0032 O.2 1 UNL1 -0.5114 21 O 9.7368 -0.9870 0.8110 O.2 1 UNL1 -0.5122 22 C 3.5271 0.9338 1.0641 C.3 1 UNL1 -0.1046 23 O 7.2651 3.0804 -0.0638 O.3 1 UNL1 -0.5436 24 O 8.5875 -2.8708 1.0941 O.3 1 UNL1 -0.5743 25 C 6.0113 2.6525 0.2025 C.2 1 UNL1 0.5875 26 C 8.6674 -1.5176 0.9538 C.2 1 UNL1 0.6516 27 C 4.6080 -0.0318 -0.8417 C.2 1 UNL1 0.6218 28 C -6.2716 1.4837 -0.3264 C.ar 1 UNL1 0.5994 29 C -8.5307 1.8196 0.5840 C.ar 1 UNL1 0.4387 30 H 7.3003 3.9770 -0.4841 H 1 UNL1 0.3568 31 H 9.4595 -3.3280 1.0323 H 1 UNL1 0.3528 32 C 3.1588 -0.2299 -0.9758 C.ar 1 UNL1 -0.2999 33 C -6.3805 0.1037 0.1244 C.ar 1 UNL1 -0.2774 34 C 2.4996 0.3320 0.1382 C.ar 1 UNL1 0.1207 35 C -7.5506 -0.2910 0.7795 C.ar 1 UNL1 0.2639 36 N -0.9643 -0.4512 -0.6062 N.pl3 1 UNL1 -0.5250 37 N 4.8238 0.5230 0.4526 N.am 1 UNL1 -0.5322 38 N -7.4059 2.3107 -0.0682 N.ar 1 UNL1 -0.5765 39 C -5.3274 -0.8424 -0.0834 C.ar 1 UNL1 0.0701 40 C -5.4966 -2.1604 0.3983 C.ar 1 UNL1 -0.0519 41 N -8.6114 0.5754 0.9988 N.ar 1 UNL1 -0.4969 42 H 3.4223 2.0426 1.1154 H 1 UNL1 0.1774 43 H 3.4593 0.5233 2.0931 H 1 UNL1 0.1609 44 H 5.9973 1.4057 1.9511 H 1 UNL1 0.1657 45 H 0.6280 0.7146 1.1224 H 1 UNL1 0.1682 46 H -3.9758 0.4965 -1.1408 H 1 UNL1 0.1992 47 H 2.9625 -1.2592 -2.8568 H 1 UNL1 0.1629 48 H -8.6399 -1.8864 1.7649 H 1 UNL1 0.1847 49 H -6.8021 -3.5575 1.4279 H 1 UNL1 0.1600 50 H -4.6125 -4.1264 0.5969 H 1 UNL1 0.1536 51 H 0.4920 -1.3742 -2.6869 H 1 UNL1 0.1640 52 H -2.5033 -3.5040 -0.5585 H 1 UNL1 0.1583 53 H -1.3458 -1.9891 -2.0288 H 1 UNL1 0.1556 54 H -2.0272 -0.3884 -2.4515 H 1 UNL1 0.1551 55 H 7.4280 0.4557 -0.6505 H 1 UNL1 0.1936 56 H 8.1924 1.0706 0.8182 H 1 UNL1 0.1779 57 H 6.9568 -0.9254 2.0917 H 1 UNL1 0.1760 58 H 6.5659 -1.5518 0.4885 H 1 UNL1 0.2045 59 H -10.5002 2.2577 1.3308 H 1 UNL1 0.1996 60 H -9.3745 3.6234 1.4222 H 1 UNL1 0.1783 61 H -10.0762 3.1402 -0.1459 H 1 UNL1 0.1787 @BOND 1 47 4 1 2 51 8 1 3 54 10 1 4 53 10 1 5 4 8 ar 6 4 32 ar 7 8 16 ar 8 18 27 2 9 10 17 1 10 10 36 1 11 46 3 1 12 32 27 1 13 32 34 ar 14 17 3 ar 15 17 9 ar 16 19 28 2 17 27 37 am 18 16 36 1 19 16 2 ar 20 3 39 ar 21 55 11 1 22 36 15 1 23 52 9 1 24 30 23 1 25 9 7 ar 26 14 38 1 27 28 38 ar 28 28 33 ar 29 61 13 1 30 39 33 ar 31 39 40 ar 32 38 29 ar 33 23 25 1 34 20 25 2 35 33 35 ar 36 34 2 ar 37 34 22 1 38 25 1 1 39 7 40 ar 40 7 50 1 41 2 45 1 42 40 6 ar 43 37 1 1 44 37 22 1 45 11 56 1 46 11 1 1 47 11 12 1 48 58 12 1 49 29 13 1 50 29 41 ar 51 35 41 ar 52 35 5 ar 53 13 59 1 54 13 60 1 55 21 26 2 56 1 44 1 57 26 12 1 58 26 24 1 59 31 24 1 60 12 57 1 61 22 42 1 62 22 43 1 63 6 5 ar 64 6 49 1 65 5 48 1