REMARK Name = BDB064163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.577 -0.935 1.855 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.955 -1.403 2.069 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.825 -0.452 2.612 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.530 0.172 3.632 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.879 -2.661 2.821 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.396 -2.994 3.007 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.277 -2.203 1.905 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.907 0.253 0.315 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.539 0.290 1.105 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.376 -0.215 0.509 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.268 -0.081 -0.328 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.296 0.980 -0.883 0.00 0.00 +0.100 C ATOM 13 C LIG 1 0.883 2.451 -0.783 0.00 0.00 +0.033 C BRANCH 12 16 ATOM 14 C LIG 1 2.292 -1.323 -2.534 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.243 -0.346 -1.891 0.00 0.00 -0.045 A ATOM 16 C LIG 1 2.784 0.754 -1.127 0.00 0.00 -0.022 A ATOM 17 C LIG 1 3.742 1.602 -0.544 0.00 0.00 +0.044 A ATOM 18 C LIG 1 5.106 1.387 -0.738 0.00 0.00 +0.132 A ATOM 19 F LIG 1 5.968 2.233 -0.152 0.00 0.00 -0.205 F ATOM 20 C LIG 1 5.573 0.322 -1.506 0.00 0.00 +0.026 A ATOM 21 C LIG 1 4.627 -0.539 -2.080 0.00 0.00 +0.015 A BRANCH 20 22 ATOM 22 C LIG 1 7.006 0.111 -1.712 0.00 0.00 +0.044 A ATOM 23 C LIG 1 7.977 0.957 -2.233 0.00 0.00 +0.053 A ATOM 24 C LIG 1 7.784 2.340 -2.749 0.00 0.00 +0.067 C ATOM 25 N LIG 1 9.259 0.426 -2.273 0.00 0.00 -0.252 NA ATOM 26 C LIG 1 9.250 -0.791 -1.780 0.00 0.00 +0.156 A ATOM 27 S LIG 1 7.734 -1.381 -1.254 0.00 0.00 -0.075 S ENDBRANCH 20 22 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 28 ATOM 28 O LIG 1 0.066 -2.533 4.273 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 0.973 -2.858 4.401 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -4.077 -0.083 1.765 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -5.002 -1.220 1.226 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -6.301 -0.586 0.665 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.374 -2.040 0.084 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -5.424 -2.160 2.370 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -3.628 0.814 0.703 0.00 0.00 -0.301 N ATOM 36 H LIG 1 -2.826 0.523 0.143 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -4.117 2.087 0.540 0.00 0.00 +0.251 C ATOM 38 O LIG 1 -5.036 2.569 1.190 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.441 2.877 -0.530 0.00 0.00 +0.187 C ATOM 40 C LIG 1 -3.392 2.361 -1.949 0.00 0.00 +0.053 C ATOM 41 C LIG 1 -4.262 3.535 -1.612 0.00 0.00 +0.053 C ATOM 42 F LIG 1 -2.317 3.601 -0.131 0.00 0.00 -0.232 F ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 3 30 TORSDOF 9