REMARK Name = BDB013401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.831 0.264 -1.698 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.580 -0.878 -2.485 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.688 -1.741 -3.023 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.748 -1.232 -2.769 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.816 -0.466 -2.298 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.585 0.683 -1.534 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.258 1.041 -1.254 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.236 0.721 -1.340 0.00 0.00 +0.144 C BRANCH 8 18 ATOM 9 N LIG 1 -4.460 -0.691 1.642 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -5.356 -0.211 0.685 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -5.153 1.013 0.025 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -6.049 1.478 -0.955 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -7.166 0.722 -1.295 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -7.390 -0.492 -0.659 0.00 0.00 +0.002 A ATOM 15 S LIG 1 -3.765 2.050 0.434 0.00 0.00 +0.063 S ATOM 16 O LIG 1 -3.800 2.346 1.850 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 -3.741 3.134 -0.531 0.00 0.00 -0.153 OA ATOM 18 N LIG 1 -2.409 1.077 0.091 0.00 0.00 -0.171 NA ATOM 19 C LIG 1 -2.131 -0.014 1.071 0.00 0.00 +0.128 C ATOM 20 C LIG 1 -6.497 -0.948 0.317 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -3.173 -1.140 1.082 0.00 0.00 +0.122 C BRANCH 9 23 ATOM 22 C LIG 1 -5.864 -0.559 3.678 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -4.953 -1.424 2.817 0.00 0.00 +0.102 C ENDBRANCH 9 23 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.733 1.532 -0.991 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 3.563 0.745 0.029 0.00 0.00 -0.034 A ATOM 26 C LIG 1 3.052 0.613 1.337 0.00 0.00 +0.036 A ATOM 27 C LIG 1 3.768 -0.130 2.284 0.00 0.00 +0.117 A ATOM 28 N LIG 1 3.484 -0.411 3.594 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 4.469 -1.156 4.077 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 5.361 -1.337 3.084 0.00 0.00 -0.243 N ATOM 31 C LIG 1 6.550 -2.112 3.316 0.00 0.00 +0.175 C ATOM 32 C LIG 1 4.972 -0.719 1.926 0.00 0.00 +0.130 A ATOM 33 C LIG 1 5.529 -0.617 0.647 0.00 0.00 +0.147 A ATOM 34 C LIG 1 4.784 0.119 -0.293 0.00 0.00 +0.052 A BRANCH 33 35 ATOM 35 O LIG 1 6.719 -1.243 0.412 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 7.361 -0.962 -0.827 0.00 0.00 +0.277 C ENDBRANCH 33 35 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 3.509 2.174 -2.153 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 4.474 3.204 -1.645 0.00 0.00 +0.306 C ATOM 39 O LIG 1 4.206 4.176 -0.960 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 5.742 2.970 -2.037 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 6.245 3.715 -1.641 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 24 37 ENDBRANCH 6 24 TORSDOF 9