REMARK Name = BDB020344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.409 -3.150 -0.112 0.00 0.00 +0.408 C ATOM 2 N LIG 1 -2.532 -2.287 0.538 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -2.998 -1.306 1.543 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -3.245 0.037 0.831 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -2.009 0.489 0.122 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -1.051 1.169 0.895 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -1.278 1.477 2.067 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -1.552 -0.512 -0.869 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -1.322 -1.879 -0.184 0.00 0.00 +0.130 C ATOM 10 O LIG 1 -3.109 -3.754 -1.137 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.974 1.067 1.716 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -4.060 2.322 1.145 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -3.372 2.529 0.429 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.556 0.763 2.754 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.572 3.429 1.913 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -4.916 4.539 0.973 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -6.496 4.665 0.319 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -6.089 6.077 -0.554 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -4.777 6.448 -0.357 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.097 5.555 0.518 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 -4.658 -3.203 0.497 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 -8.386 -6.670 -2.066 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -7.410 -5.784 -1.341 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -6.782 -6.186 -0.136 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -7.073 -7.526 0.493 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -5.849 -5.315 0.469 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 -5.041 -5.754 1.942 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 -5.557 -4.079 -0.123 0.00 0.00 +0.152 A ATOM 29 C LIG 1 -6.199 -3.670 -1.288 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -7.113 -4.525 -1.897 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 0.270 1.595 0.195 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.304 0.538 0.344 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 2.100 0.789 -0.244 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 1.788 0.304 1.719 0.00 0.00 +0.054 C ATOM 35 C LIG 1 3.120 1.022 2.022 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.340 0.213 1.584 0.00 0.00 +0.010 C ATOM 37 C LIG 1 4.424 -1.163 2.307 0.00 0.00 -0.015 C ATOM 38 C LIG 1 5.049 -2.215 1.360 0.00 0.00 +0.091 C ATOM 39 N LIG 1 6.472 -2.328 1.712 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 6.777 -1.331 2.739 0.00 0.00 +0.085 C ATOM 41 C LIG 1 5.450 -1.125 3.448 0.00 0.00 +0.023 C ATOM 42 C LIG 1 3.046 -1.601 2.847 0.00 0.00 +0.010 C ATOM 43 C LIG 1 1.926 -1.224 1.884 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 7.384 -2.239 0.566 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 7.219 -3.356 -0.444 0.00 0.00 -0.033 A ATOM 46 C LIG 1 7.113 -4.693 -0.037 0.00 0.00 +0.005 A ATOM 47 C LIG 1 6.980 -5.717 -0.978 0.00 0.00 +0.000 A ATOM 48 C LIG 1 6.958 -5.414 -2.337 0.00 0.00 +0.000 A ATOM 49 C LIG 1 7.071 -4.090 -2.758 0.00 0.00 +0.000 A ATOM 50 C LIG 1 7.201 -3.067 -1.818 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 0.743 2.987 0.650 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 -0.233 4.130 0.330 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 -0.632 4.297 -1.143 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 0.532 4.411 -2.142 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N LIG 1 1.522 5.439 -1.785 0.00 0.00 -0.302 NA ATOM 56 C LIG 1 1.024 6.809 -1.985 0.00 0.00 +0.084 C ATOM 57 C LIG 1 1.247 7.130 -3.457 0.00 0.00 +0.017 C ATOM 58 C LIG 1 2.338 6.169 -3.911 0.00 0.00 +0.017 C ATOM 59 C LIG 1 2.702 5.373 -2.666 0.00 0.00 +0.084 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 6 31 TORSDOF 15