REMARK Name = BDB061658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.863 1.830 -0.401 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -2.455 2.071 -0.758 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.273 3.050 -0.978 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.379 1.573 -0.074 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -0.424 2.329 0.122 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -1.375 0.102 0.406 0.00 0.00 +0.197 C ATOM 7 C LIG 1 -1.235 -0.874 -0.775 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -2.527 -1.387 -1.172 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -2.462 -2.166 -2.286 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -1.437 -2.438 -2.894 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -3.778 -2.764 -2.657 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -5.040 -2.161 -2.466 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -6.188 -2.855 -2.906 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -6.093 -4.105 -3.517 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.849 -4.690 -3.708 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.242 -0.816 -1.820 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -4.591 0.555 -2.818 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -3.701 -4.022 -3.287 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -4.793 1.923 -1.621 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -5.899 1.367 1.710 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -5.364 2.694 1.446 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -4.290 2.942 0.591 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -3.714 4.034 0.571 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -5.669 3.709 2.446 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 -0.346 -0.035 1.455 0.00 0.00 -0.300 N ATOM 26 H LIG 1 -0.556 0.453 2.314 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.004 -0.154 1.149 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.402 -0.404 0.017 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 1.940 -0.045 2.375 0.00 0.00 +0.162 C ATOM 30 N LIG 1 3.394 -0.178 2.223 0.00 0.00 -0.288 N ATOM 31 C LIG 1 3.987 0.547 1.167 0.00 0.00 +0.237 C ATOM 32 O LIG 1 4.400 1.699 1.303 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 3.938 0.184 3.523 0.00 0.00 +0.109 C ATOM 34 C LIG 1 3.026 1.283 4.069 0.00 0.00 +0.021 C ATOM 35 C LIG 1 1.771 1.234 3.195 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 4.206 -0.277 -0.106 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 N LIG 1 5.623 -0.305 -0.417 0.00 0.00 -0.269 N ATOM 38 C LIG 1 6.516 -1.154 0.212 0.00 0.00 +0.266 A ATOM 39 O LIG 1 6.267 -2.001 1.056 0.00 0.00 -0.266 OA ATOM 40 C LIG 1 7.884 -0.898 -0.278 0.00 0.00 +0.055 A ATOM 41 C LIG 1 7.923 0.122 -1.226 0.00 0.00 +0.041 A ATOM 42 C LIG 1 9.126 0.501 -1.800 0.00 0.00 +0.017 A ATOM 43 C LIG 1 10.294 -0.161 -1.403 0.00 0.00 +0.001 A ATOM 44 C LIG 1 10.249 -1.185 -0.445 0.00 0.00 +0.001 A ATOM 45 C LIG 1 9.033 -1.563 0.128 0.00 0.00 +0.014 A ATOM 46 S LIG 1 6.313 0.785 -1.542 0.00 0.00 -0.008 S ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 5