REMARK Name = BDB041612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.071 2.530 -1.606 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.867 2.496 -1.013 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.433 1.330 -0.487 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.199 0.170 -0.552 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.466 0.170 -1.158 0.00 0.00 -0.027 A ATOM 6 C LIG 1 -3.883 1.407 -1.680 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.167 1.352 0.124 0.00 0.00 -0.246 N ATOM 8 C LIG 1 0.491 0.314 0.771 0.00 0.00 +0.254 C ATOM 9 O LIG 1 0.143 -0.832 0.991 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.788 0.839 1.204 0.00 0.00 +0.060 A ATOM 11 C LIG 1 1.875 2.167 0.832 0.00 0.00 +0.071 A ATOM 12 N LIG 1 2.940 2.955 1.073 0.00 0.00 -0.257 NA ATOM 13 C LIG 1 3.965 2.344 1.723 0.00 0.00 +0.116 A ATOM 14 C LIG 1 3.969 0.999 2.131 0.00 0.00 -0.015 A ATOM 15 C LIG 1 2.831 0.224 1.864 0.00 0.00 +0.021 A ATOM 16 C LIG 1 0.617 2.579 0.121 0.00 0.00 +0.171 C BRANCH 14 17 ATOM 17 C LIG 1 5.162 0.415 2.847 0.00 0.00 +0.121 C BRANCH 17 18 ATOM 18 N LIG 1 5.724 -0.766 2.175 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 6.252 -0.443 0.835 0.00 0.00 +0.088 C ATOM 20 C LIG 1 7.251 -1.492 0.330 0.00 0.00 +0.000 C ATOM 21 C LIG 1 7.668 -1.219 -1.113 0.00 0.00 +0.009 C ATOM 22 C LIG 1 8.479 -1.554 1.251 0.00 0.00 +0.006 C ATOM 23 C LIG 1 8.144 -1.169 2.691 0.00 0.00 +0.016 C ATOM 24 C LIG 1 6.688 -1.477 3.028 0.00 0.00 +0.085 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 5 25 ATOM 25 C LIG 1 -4.407 -1.129 -1.252 0.00 0.00 +0.056 C ATOM 26 C LIG 1 -4.769 -1.585 -2.712 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -4.554 -3.056 -2.302 0.00 0.00 -0.012 C ATOM 28 C LIG 1 -5.801 -3.885 -2.036 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -3.777 -2.552 -1.068 0.00 0.00 +0.022 C BRANCH 25 30 ATOM 30 C LIG 1 -5.691 -0.897 -0.345 0.00 0.00 +0.144 A ATOM 31 N LIG 1 -5.779 -0.943 1.020 0.00 0.00 -0.320 N ATOM 32 C LIG 1 -4.744 -1.218 1.977 0.00 0.00 +0.151 C ATOM 33 C LIG 1 -7.074 -0.645 1.322 0.00 0.00 +0.224 A ATOM 34 N LIG 1 -7.744 -0.427 0.216 0.00 0.00 -0.138 NA ATOM 35 N LIG 1 -6.871 -0.573 -0.834 0.00 0.00 -0.134 NA ENDBRANCH 25 30 ENDBRANCH 5 25 BRANCH 1 36 ATOM 36 N LIG 1 -3.462 3.772 -2.093 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -2.667 4.388 -1.938 0.00 0.00 +0.147 HD BRANCH 36 39 ATOM 38 C LIG 1 -5.426 4.213 -3.466 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -3.957 3.822 -3.463 0.00 0.00 +0.099 C ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 7