REMARK Name = BDB000078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.519 0.288 0.548 0.00 0.00 +0.220 A ATOM 2 N LIG 1 -2.067 -0.988 0.488 0.00 0.00 -0.161 N ATOM 3 C LIG 1 -3.406 -1.401 0.562 0.00 0.00 +0.287 C ATOM 4 O LIG 1 -3.665 -2.601 0.654 0.00 0.00 -0.265 OA ATOM 5 N LIG 1 -1.065 -1.892 0.321 0.00 0.00 -0.124 NA ATOM 6 C LIG 1 0.007 -1.116 0.164 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -0.236 0.220 0.302 0.00 0.00 -0.180 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -4.537 -0.477 0.516 0.00 0.00 +0.111 A ATOM 9 C LIG 1 -5.291 -0.238 1.657 0.00 0.00 +0.139 A ATOM 10 F LIG 1 -4.957 -0.798 2.826 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -6.382 0.628 1.609 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -6.718 1.256 0.407 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.958 1.015 -0.741 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -4.870 0.147 -0.680 0.00 0.00 +0.139 A ATOM 15 F LIG 1 -4.149 -0.075 -1.786 0.00 0.00 -0.205 F ENDBRANCH 3 8 BRANCH 1 16 ATOM 16 N LIG 1 -2.192 1.427 0.843 0.00 0.00 -0.327 N ATOM 17 H LIG 1 -1.567 2.234 0.880 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -2.751 1.422 1.694 0.00 0.00 +0.145 HD ENDBRANCH 1 16 BRANCH 6 19 ATOM 19 N LIG 1 1.233 -1.615 -0.074 0.00 0.00 -0.282 N ATOM 20 H LIG 1 1.247 -2.627 -0.129 0.00 0.00 +0.155 HD BRANCH 19 21 ATOM 21 C LIG 1 2.478 -1.021 -0.350 0.00 0.00 +0.034 A ATOM 22 C LIG 1 3.610 -1.851 -0.442 0.00 0.00 +0.025 A ATOM 23 C LIG 1 4.883 -1.325 -0.686 0.00 0.00 +0.030 A ATOM 24 C LIG 1 5.037 0.053 -0.827 0.00 0.00 +0.105 A ATOM 25 C LIG 1 3.933 0.899 -0.748 0.00 0.00 +0.030 A ATOM 26 C LIG 1 2.665 0.359 -0.502 0.00 0.00 +0.025 A BRANCH 24 27 ATOM 27 S LIG 1 6.649 0.723 -1.133 0.00 0.00 +0.056 S ATOM 28 O LIG 1 6.501 2.068 -1.639 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 7.443 -0.278 -1.804 0.00 0.00 -0.153 OA BRANCH 27 30 ATOM 30 N LIG 1 7.242 0.892 0.435 0.00 0.00 -0.204 NA ATOM 31 H LIG 1 6.649 0.453 1.137 0.00 0.00 +0.144 HD ATOM 32 H LIG 1 7.386 1.885 0.625 0.00 0.00 +0.144 HD ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 19 21 ENDBRANCH 6 19 TORSDOF 6