REMARK Name = BDB041604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.312 -1.970 1.252 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.043 -1.724 0.898 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.687 -0.471 0.568 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.615 0.574 0.607 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.947 0.358 1.008 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -4.265 -0.965 1.340 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.353 -0.231 0.175 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.647 -1.196 0.114 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.652 -2.390 0.349 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.864 -0.504 -0.335 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.123 -1.042 -0.537 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.141 -0.181 -0.961 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.845 1.186 -1.183 0.00 0.00 +0.021 A ATOM 14 C LIG 1 2.555 1.710 -0.983 0.00 0.00 +0.032 A ATOM 15 C LIG 1 1.569 0.841 -0.543 0.00 0.00 -0.003 A ATOM 16 C LIG 1 0.132 1.080 -0.216 0.00 0.00 +0.152 C BRANCH 14 17 ATOM 17 S LIG 1 2.261 3.467 -1.274 0.00 0.00 -0.015 S ATOM 18 O LIG 1 0.670 3.776 -0.915 0.00 0.00 -0.157 OA ATOM 19 C LIG 1 2.408 3.434 -3.079 0.00 0.00 +0.112 C ENDBRANCH 14 17 BRANCH 12 20 ATOM 20 C LIG 1 5.543 -0.707 -1.198 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 N LIG 1 6.573 0.031 -0.448 0.00 0.00 -0.298 NA ATOM 22 C LIG 1 7.928 -0.305 -0.921 0.00 0.00 +0.088 C ATOM 23 C LIG 1 8.682 -1.284 -0.009 0.00 0.00 +0.000 C ATOM 24 C LIG 1 10.042 -1.654 -0.596 0.00 0.00 +0.009 C ATOM 25 C LIG 1 8.839 -0.693 1.399 0.00 0.00 +0.006 C ATOM 26 C LIG 1 7.670 0.215 1.781 0.00 0.00 +0.016 C ATOM 27 C LIG 1 6.405 -0.143 1.007 0.00 0.00 +0.085 C ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -5.032 1.532 1.073 0.00 0.00 +0.049 C ATOM 29 C LIG 1 -5.946 1.610 2.330 0.00 0.00 +0.174 C ATOM 30 O LIG 1 -5.779 3.055 2.380 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 -4.552 2.913 1.610 0.00 0.00 +0.174 C BRANCH 28 32 ATOM 32 C LIG 1 -5.772 1.701 -0.272 0.00 0.00 +0.092 C BRANCH 32 33 ATOM 33 C LIG 1 -6.794 0.645 -0.529 0.00 0.00 +0.134 A ATOM 34 N LIG 1 -8.153 0.841 -0.533 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -8.867 2.071 -0.318 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -8.712 -0.372 -0.787 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -7.765 -1.267 -0.942 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.561 -0.625 -0.795 0.00 0.00 -0.135 NA ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 5 28 BRANCH 1 39 ATOM 39 N LIG 1 -3.611 -3.304 1.543 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -2.713 -3.768 1.386 0.00 0.00 +0.147 HD BRANCH 39 42 ATOM 41 C LIG 1 -5.875 -4.221 1.518 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -4.650 -3.880 0.687 0.00 0.00 +0.099 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9