REMARK Name = BDB001596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.953 -0.188 -1.174 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -2.677 0.991 -2.125 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -2.094 0.501 -3.465 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.715 -0.154 -3.417 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.632 -1.419 -2.557 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.717 -2.127 -2.775 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.047 -2.732 -1.415 0.00 0.00 +0.034 C ATOM 8 C LIG 1 0.511 -1.688 -0.442 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.665 -1.156 -1.121 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -1.698 -0.620 -0.391 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.612 -0.464 0.831 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.866 -0.818 0.254 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -4.005 0.154 -0.213 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -3.792 0.909 0.430 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.947 -1.939 -0.246 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.743 -0.373 1.449 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -6.882 -1.306 1.594 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -7.372 -1.337 0.698 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -6.490 -2.248 1.681 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -5.681 0.195 3.936 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -4.905 -0.324 2.733 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 1.554 -0.582 -0.172 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.531 -0.951 0.726 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.429 -1.802 1.262 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.545 0.506 -0.745 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.597 -0.044 1.119 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.825 -0.155 0.217 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.129 -1.318 -0.511 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.274 -1.383 -1.308 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.135 -0.291 -1.387 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.854 0.868 -0.667 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.709 0.935 0.130 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 3.885 -0.245 2.604 0.00 0.00 -0.023 A ATOM 34 C LIG 1 3.124 0.467 3.548 0.00 0.00 +0.006 A ATOM 35 C LIG 1 3.327 0.284 4.917 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.286 -0.621 5.364 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.039 -1.346 4.444 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.837 -1.166 3.073 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -1.833 2.100 -1.464 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 N LIG 1 -1.816 3.331 -2.247 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -1.113 3.387 -2.971 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.752 4.324 -2.228 0.00 0.00 +0.128 C ATOM 43 S LIG 1 -4.133 4.408 -1.311 0.00 0.00 -0.019 S BRANCH 42 44 ATOM 44 N LIG 1 -2.461 5.327 -3.099 0.00 0.00 -0.341 N ATOM 45 H LIG 1 -1.493 5.523 -3.314 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 -3.062 6.142 -3.044 0.00 0.00 +0.144 HD ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12