REMARK Name = BDB001288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.343 0.811 0.451 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.277 0.520 1.419 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.127 0.813 -0.182 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.311 -0.259 0.148 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.051 -0.271 -0.390 0.00 0.00 +0.115 C ATOM 6 C LIG 1 1.986 -1.186 0.415 0.00 0.00 +0.040 C ATOM 7 C LIG 1 1.441 -2.629 0.435 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -0.083 -2.709 0.340 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.767 -1.453 0.861 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -0.791 1.691 -0.972 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.309 1.894 0.265 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.326 1.887 1.429 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -4.577 1.968 3.830 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.623 1.924 2.728 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.035 2.758 2.762 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.960 1.897 -1.136 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.008 0.833 -1.540 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -4.644 -0.618 -1.187 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -5.826 -1.589 -1.307 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -6.913 -1.078 -2.241 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.471 0.270 -1.782 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.436 1.163 -1.086 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.436 -1.113 -0.126 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 4.399 -1.923 0.721 0.00 0.00 +0.018 A ATOM 25 C LIG 1 4.905 -3.137 0.243 0.00 0.00 +0.147 A ATOM 26 F LIG 1 4.526 -3.571 -0.970 0.00 0.00 -0.204 F ATOM 27 C LIG 1 5.786 -3.899 1.011 0.00 0.00 +0.076 A ATOM 28 CL LIG 1 6.399 -5.395 0.417 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 6.175 -3.455 2.274 0.00 0.00 +0.023 A ATOM 30 C LIG 1 5.680 -2.247 2.766 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.798 -1.487 1.995 0.00 0.00 +0.009 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 3.852 0.262 -0.098 0.00 0.00 -0.371 OA BRANCH 32 33 ATOM 33 C LIG 1 4.836 0.566 -1.091 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 C LIG 1 5.230 2.028 -0.924 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 6.225 2.481 -1.985 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 O LIG 1 7.394 1.664 -2.025 0.00 0.00 -0.383 OA ATOM 37 C LIG 1 8.311 1.945 -0.976 0.00 0.00 +0.193 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 6 23 TORSDOF 12