@MOLECULE sr 142948 50 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.0636 -1.2791 3.3461 C.3 1 UNL1 0.7328 2 C 4.2923 -1.3395 1.4740 C.2 1 UNL1 -0.6206 3 C 4.2692 0.7300 -0.3102 C.2 1 UNL1 -0.2347 4 N 2.6848 -0.9315 -1.4199 N.2 1 UNL1 -0.2455 5 C 3.4122 -0.2007 1.6125 C.2 1 UNL1 0.4666 6 C 6.3469 2.4733 0.4359 C.3 1 UNL1 0.1350 7 C 3.5982 -2.5099 1.1418 C.1 1 UNL1 -0.2096 8 C 5.3828 1.4852 -0.3041 C.2 1 UNL1 -0.2452 9 C 3.7450 -0.0672 -1.4129 C.2 1 UNL1 -0.3137 10 C 2.3513 -0.1980 2.5687 C.2 1 UNL1 -0.5910 11 O 1.2477 0.7187 -3.3042 O.2 1 UNL1 -0.1897 12 O 3.4499 0.8308 0.8182 O.2 1 UNL1 -0.0263 13 C 6.4838 2.0511 -0.8377 C.3 1 UNL1 -0.1927 14 C 4.4109 0.1059 -2.5865 C.3 1 UNL1 0.5684 15 C 0.5576 0.6699 -2.3805 C.1 1 UNL1 0.5353 16 O 2.5815 3.3023 -1.1949 O.2 1 UNL1 -0.1716 17 C 5.6377 -1.3535 1.4201 C.2 1 UNL1 0.6567 18 N 1.4826 0.9221 2.7201 N.2 1 UNL1 0.0345 19 C 1.7374 -1.4728 -0.9243 C.3 1 UNL1 0.2396 20 N 1.2896 1.9485 2.2214 N.2 1 UNL1 -0.0557 21 C 0.6743 -2.2212 -0.5980 C.ar 1 UNL1 -0.2666 22 C -0.2329 0.7018 -1.3154 C.2 1 UNL1 -0.3720 23 C -2.6646 -4.7376 0.5864 C.3 1 UNL1 0.5101 24 C -0.7026 1.9535 -0.7122 C.3 1 UNL1 0.1498 25 C -1.0579 -0.3686 -0.7808 C.3 1 UNL1 0.0195 26 C 0.8219 -3.5931 -0.0984 C.ar 1 UNL1 0.0691 27 C -0.7186 -1.7394 -0.6254 C.ar 1 UNL1 -0.0116 28 C -1.6142 4.2872 0.5699 C.2 1 UNL1 0.0619 29 C 0.1597 3.1149 -0.6531 C.2 1 UNL1 -0.2219 30 C -2.2042 0.2699 -0.2522 C.2 1 UNL1 0.1686 31 C -0.2492 -4.3030 0.2220 C.ar 1 UNL1 0.0564 32 O 2.0862 -4.2069 0.0527 O.3 1 UNL1 -0.1124 33 C -1.6415 -2.6667 -0.2913 C.ar 1 UNL1 0.0344 34 O -4.7144 -3.1989 -0.9401 O.2 1 UNL1 -0.4471 35 C -2.0086 1.7323 -0.1771 C.2 1 UNL1 -0.0649 36 C -0.5646 4.1391 -0.0342 C.2 1 UNL1 -0.1210 37 C 1.4596 3.1966 -0.9473 C.1 1 UNL1 0.4614 38 C -1.6317 -3.9988 0.1834 C.ar 1 UNL1 -0.5239 39 C 2.8982 -3.3608 0.6292 C.1 1 UNL1 0.1437 40 C -4.3796 -3.8489 -1.8159 C.2 1 UNL1 0.4489 41 C -3.0234 2.6225 0.3310 C.3 1 UNL1 0.1597 42 N -3.2624 -0.4075 0.2769 N.pl3 1 UNL1 -0.2913 43 O -2.8043 3.9018 0.9607 O.2 1 UNL1 -0.1155 44 C -4.3674 2.4590 0.3513 C.1 1 UNL1 -0.0756 45 C -4.4080 -0.7453 0.1375 C.3 1 UNL1 0.4042 46 C -6.7973 -0.1478 0.4302 C.3 1 UNL1 0.3122 47 C -5.6178 2.3685 0.4954 C.1 1 UNL1 -0.0779 48 N -7.6067 0.8595 0.5237 N.3 1 UNL1 -0.2906 49 C -6.8634 1.9716 0.6042 C.3 1 UNL1 0.1183 50 C -5.7035 -0.7639 0.2830 C.3 1 UNL1 -0.3987 @BOND 1 11 15 2 2 14 9 1 3 15 22 2 4 40 34 2 5 4 9 2 6 4 19 1 7 9 3 1 8 22 25 1 9 22 24 1 10 16 37 2 11 37 29 2 12 19 21 1 13 13 8 1 14 13 6 1 15 25 27 1 16 25 30 1 17 24 29 1 18 24 35 1 19 29 36 1 20 27 21 ar 21 27 33 ar 22 21 26 ar 23 3 8 2 24 3 12 1 25 8 6 1 26 33 38 ar 27 30 35 2 28 30 42 1 29 35 41 1 30 26 32 1 31 26 31 ar 32 36 28 2 33 32 39 1 34 45 42 1 35 45 50 1 36 38 31 ar 37 38 23 1 38 50 46 1 39 41 44 1 40 41 43 1 41 44 47 3 42 46 48 1 43 47 49 1 44 48 49 1 45 28 43 1 46 39 7 3 47 12 5 1 48 7 2 1 49 17 2 2 50 2 5 1 51 5 10 2 52 20 18 2 53 10 18 1 54 10 1 1