REMARK Name = BDB055983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 -2.604 0.260 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.898 -1.725 1.002 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.494 -1.602 1.883 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.709 -2.997 -1.081 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.217 -3.368 -1.075 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.094 -2.145 -1.380 0.00 0.00 +0.217 C ATOM 7 N LIG 1 -2.874 -1.040 -0.599 0.00 0.00 -0.312 N ATOM 8 H LIG 1 -2.221 -1.147 0.179 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.951 -2.182 -2.261 0.00 0.00 -0.275 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.702 0.152 -0.669 0.00 0.00 +0.079 C ATOM 11 C LIG 1 -4.886 0.078 0.322 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -4.370 0.129 1.772 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -3.588 1.431 2.013 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -2.397 1.506 1.046 0.00 0.00 +0.040 C ATOM 15 C LIG 1 -4.511 2.635 1.758 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -5.020 2.602 0.307 0.00 0.00 -0.008 C ATOM 17 C LIG 1 -3.817 2.652 -0.654 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.802 1.295 0.081 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -2.890 1.443 -0.410 0.00 0.00 +0.012 C BRANCH 13 20 ATOM 20 O LIG 1 -3.099 1.461 3.345 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -3.865 1.469 3.945 0.00 0.00 +0.210 HD ENDBRANCH 13 20 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 22 C LIG 1 -2.009 -5.537 0.237 0.00 0.00 +0.008 C ATOM 23 C LIG 1 -2.716 -4.178 0.148 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -4.231 -4.429 0.093 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 1.372 -1.967 0.120 0.00 0.00 +0.094 C BRANCH 25 26 ATOM 26 N LIG 1 2.338 -2.908 -0.466 0.00 0.00 -0.324 NA ATOM 27 H LIG 1 2.278 -3.816 -0.008 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 2.125 -3.062 -1.451 0.00 0.00 +0.119 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 1.328 -0.603 -0.640 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 N LIG 1 2.498 0.284 -0.627 0.00 0.00 -0.286 NA ATOM 31 C LIG 1 2.888 0.987 0.605 0.00 0.00 +0.033 C ATOM 32 C LIG 1 1.667 1.518 1.388 0.00 0.00 +0.029 C ATOM 33 C LIG 1 3.766 0.175 1.583 0.00 0.00 +0.029 C ATOM 34 C LIG 1 3.691 2.226 0.111 0.00 0.00 +0.135 C ATOM 35 N LIG 1 4.844 1.896 -0.728 0.00 0.00 -0.267 N ATOM 36 C LIG 1 4.763 0.815 -1.618 0.00 0.00 +0.234 C ATOM 37 O LIG 1 5.579 0.610 -2.523 0.00 0.00 -0.274 OA ATOM 38 C LIG 1 3.641 -0.216 -1.399 0.00 0.00 +0.181 C BRANCH 35 39 ATOM 39 C LIG 1 6.005 2.754 -0.710 0.00 0.00 +0.055 A ATOM 40 C LIG 1 5.984 4.153 -0.521 0.00 0.00 +0.062 A ATOM 41 CL LIG 1 4.543 5.116 -0.487 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 7.182 4.885 -0.447 0.00 0.00 +0.022 A ATOM 43 C LIG 1 8.415 4.252 -0.564 0.00 0.00 +0.002 A ATOM 44 C LIG 1 8.459 2.880 -0.765 0.00 0.00 +0.002 A ATOM 45 C LIG 1 7.271 2.146 -0.836 0.00 0.00 +0.025 A ENDBRANCH 35 39 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 12