@MOLECULE tcmdc-131823 58 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CA 5.7235 -0.2287 -0.3255 C.3 1 UNL1 0.0348 2 C -4.4931 -0.8586 0.9967 C.ar 1 UNL1 -0.0204 3 C -2.9318 1.4152 0.4755 C.ar 1 UNL1 -0.2709 4 C -2.3496 0.2548 0.9599 C.ar 1 UNL1 -0.0511 5 C -0.0035 -2.2885 -1.0844 C.ar 1 UNL1 -0.2945 6 C 0.3793 -1.6848 1.2360 C.ar 1 UNL1 -0.2916 7 C 1.2416 -1.7743 -1.4131 C.ar 1 UNL1 -0.0127 8 C 1.6224 -1.1769 0.8956 C.ar 1 UNL1 -0.0459 9 C -2.4615 -2.1567 1.6864 C.3 1 UNL1 -0.0810 10 C -2.5101 -3.4728 -0.4024 C.3 1 UNL1 -0.0540 11 CB 5.9471 1.1503 0.3309 C.3 1 UNL1 -0.2801 12 CG 5.2338 2.2430 -0.4656 C.3 1 UNL1 -0.3445 13 H -4.3925 3.4395 -0.3509 H 1 UNL1 0.3262 14 H -6.3828 4.3876 -1.4643 H 1 UNL1 0.2970 15 H -7.8914 3.7592 -1.0159 H 1 UNL1 0.3251 16 H 4.3517 -1.2981 0.8920 H 1 UNL1 0.3315 17 C -3.1199 -0.8890 1.2117 C.ar 1 UNL1 -0.1290 18 C -0.4615 -2.2481 0.2483 C.ar 1 UNL1 0.2714 19 C 2.0627 -1.2199 -0.4281 C.ar 1 UNL1 -0.2268 20 O -7.2899 -0.6106 0.4870 O.2 1 UNL1 -0.4290 21 O 3.5223 -0.0727 -1.9140 O.2 1 UNL1 -0.5467 22 OXT 6.6854 -2.0065 1.0653 O.2 1 UNL1 -0.4962 23 OE2 5.2179 3.6391 1.5343 O.2 1 UNL1 -0.5172 24 O 7.9516 -0.9846 -0.4665 O.3 1 UNL1 -0.5523 25 OE1 4.9178 4.5626 -0.4691 O.3 1 UNL1 -0.5672 26 C 3.3557 -0.6498 -0.8552 C.2 0 ACE0 0.6125 27 C 6.7886 -1.1851 0.1949 C.2 1 UNL1 0.6014 28 CD 5.1376 3.4934 0.3426 C.2 1 UNL1 0.6486 29 C -6.5655 0.3285 0.2702 C.ar 1 UNL1 0.6049 30 C -6.3218 2.5694 -0.4653 C.ar 1 UNL1 0.5809 31 H 8.6894 -1.5752 -0.1691 H 1 UNL1 0.3606 32 HE1 4.8332 5.4193 0.0153 H 1 UNL1 0.3548 33 C -5.1010 0.2992 0.5108 C.ar 1 UNL1 -0.2718 34 C -4.3178 1.4338 0.2401 C.ar 1 UNL1 0.2548 35 N -6.8915 3.7820 -0.8503 N.pl3 1 UNL1 -0.6131 36 N 4.4208 -0.7889 0.0220 N.am 1 UNL1 -0.6159 37 N -1.6728 -2.8400 0.6394 N.pl3 1 UNL1 -0.4156 38 C -3.0856 -2.5701 -1.3685 C.1 1 UNL1 -0.1335 39 N -4.9249 2.5833 -0.2877 N.ar 1 UNL1 -0.5375 40 N -7.0898 1.5277 -0.2542 N.ar 1 UNL1 -0.6172 41 C -3.5722 -1.8247 -2.1882 C.1 1 UNL1 -0.1595 42 H -5.1180 -1.7370 1.1933 H 1 UNL1 0.1785 43 H -2.3219 2.2919 0.2736 H 1 UNL1 0.1699 44 H -1.2705 0.2304 1.1364 H 1 UNL1 0.1665 45 H -1.8010 -1.9508 2.5624 H 1 UNL1 0.1568 46 H -3.2197 -2.8852 2.0654 H 1 UNL1 0.1595 47 H -1.8823 -4.2544 -0.9120 H 1 UNL1 0.1688 48 H -3.3215 -4.0502 0.1199 H 1 UNL1 0.1710 49 H -0.6279 -2.6967 -1.8758 H 1 UNL1 0.1732 50 H 0.0643 -1.6663 2.2766 H 1 UNL1 0.1658 51 H 1.5824 -1.7862 -2.4535 H 1 UNL1 0.1700 52 H 2.2480 -0.7317 1.6716 H 1 UNL1 0.1535 53 H -3.9924 -1.1890 -2.8807 H 1 UNL1 0.1908 54 HA 5.8120 -0.1369 -1.4511 H 1 UNL1 0.2073 55 HB1 5.5857 1.1403 1.3825 H 1 UNL1 0.1761 56 HB2 7.0326 1.3734 0.3914 H 1 UNL1 0.1638 57 HG1 5.7441 2.4350 -1.4366 H 1 UNL1 0.1900 58 HG2 4.2053 1.9186 -0.7664 H 1 UNL1 0.2094 @BOND 1 53 41 1 2 51 7 1 3 41 38 3 4 21 26 2 5 49 5 1 6 14 35 1 7 54 1 1 8 57 12 1 9 7 5 ar 10 7 19 ar 11 38 10 1 12 5 18 ar 13 15 35 1 14 47 10 1 15 26 19 1 16 26 36 am 17 35 30 1 18 58 12 1 19 25 32 1 20 25 28 1 21 24 31 1 22 24 27 1 23 12 11 1 24 12 28 1 25 30 39 ar 26 30 40 ar 27 19 8 ar 28 10 48 1 29 10 37 1 30 13 39 1 31 1 36 1 32 1 27 1 33 1 11 1 34 39 34 ar 35 40 29 ar 36 36 16 1 37 27 22 2 38 34 3 ar 39 34 33 ar 40 18 37 1 41 18 6 ar 42 29 20 2 43 29 33 ar 44 43 3 1 45 11 56 1 46 11 55 1 47 28 23 2 48 3 4 ar 49 33 2 ar 50 37 9 1 51 8 6 ar 52 8 52 1 53 4 44 1 54 4 17 ar 55 2 42 1 56 2 17 ar 57 17 9 1 58 6 50 1 59 9 46 1 60 9 45 1