REMARK Name = BDB038501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.149 -0.370 -0.662 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.141 0.041 -1.541 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.061 -0.025 -2.755 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.927 0.630 -0.725 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.545 0.572 0.609 0.00 0.00 -0.018 A ATOM 6 C LIG 1 1.377 1.065 1.597 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.604 1.618 1.211 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.990 1.683 -0.149 0.00 0.00 -0.033 A ATOM 9 C LIG 1 2.133 1.172 -1.135 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -0.797 -0.066 0.724 0.00 0.00 +0.149 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.581 -1.862 -0.309 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -3.303 -1.346 -0.013 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -2.394 -0.958 -1.012 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.775 -1.153 -2.343 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.023 -1.692 -2.665 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.921 -2.037 -1.657 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 -5.892 -1.286 1.800 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -5.538 -2.196 0.769 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -6.117 -3.482 0.797 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -7.006 -3.860 1.807 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -7.327 -2.960 2.816 0.00 0.00 +0.042 A ATOM 22 CL LIG 1 -8.415 -3.427 4.063 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -6.773 -1.684 2.820 0.00 0.00 +0.032 A BRANCH 17 26 ATOM 24 C LIG 1 -6.499 1.111 -0.129 0.00 0.00 +0.152 C ATOM 25 N LIG 1 -5.608 1.100 1.000 0.00 0.00 -0.317 N ATOM 26 C LIG 1 -5.350 0.071 1.871 0.00 0.00 +0.164 A ATOM 27 N LIG 1 -4.506 0.511 2.787 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -4.181 1.814 2.491 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -4.853 2.153 1.417 0.00 0.00 +0.225 A ENDBRANCH 17 26 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 4.328 2.272 -0.529 0.00 0.00 +0.116 C BRANCH 30 31 ATOM 31 N LIG 1 5.404 1.330 -0.220 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 5.224 0.464 -0.731 0.00 0.00 +0.122 HD BRANCH 31 33 ATOM 33 C LIG 1 6.708 1.875 -0.639 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 7.827 0.935 -0.160 0.00 0.00 +0.078 C ATOM 35 C LIG 1 8.043 -0.336 -1.034 0.00 0.00 +0.036 C ATOM 36 C LIG 1 9.559 -0.119 -0.867 0.00 0.00 +0.006 C ATOM 37 C LIG 1 9.261 1.363 -0.576 0.00 0.00 +0.036 C BRANCH 34 38 ATOM 38 O LIG 1 7.652 0.670 1.255 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 6.678 0.613 1.347 0.00 0.00 +0.210 HD ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 8