REMARK Name = BDB000217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.323 1.078 -0.361 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -0.619 0.553 -1.369 0.00 0.00 -0.206 NA ATOM 3 C LIG 1 -1.044 -0.619 -1.860 0.00 0.00 +0.196 A ATOM 4 N LIG 1 -2.125 -1.284 -1.433 0.00 0.00 -0.207 NA ATOM 5 C LIG 1 -2.843 -0.746 -0.435 0.00 0.00 +0.128 A ATOM 6 C LIG 1 -2.463 0.464 0.118 0.00 0.00 +0.087 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.989 -1.404 -0.012 0.00 0.00 -0.313 N ATOM 8 C LIG 1 -4.399 -1.365 1.402 0.00 0.00 +0.122 C ATOM 9 C LIG 1 -4.799 -2.768 1.915 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.885 -3.405 1.142 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.920 -4.843 1.393 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.773 -3.102 -0.302 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.387 -2.602 -0.770 0.00 0.00 +0.122 C ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 N LIG 1 -0.838 2.296 0.129 0.00 0.00 -0.285 N ATOM 15 H LIG 1 -0.093 2.618 -0.487 0.00 0.00 +0.155 HD BRANCH 14 21 ATOM 16 C LIG 1 -0.935 5.380 4.031 0.00 0.00 +0.067 C ATOM 17 C LIG 1 -1.030 4.223 3.110 0.00 0.00 +0.062 A ATOM 18 N LIG 1 -1.466 3.039 3.556 0.00 0.00 -0.178 NA ATOM 19 N LIG 1 -1.396 2.245 2.474 0.00 0.00 -0.264 N ATOM 20 H LIG 1 -1.610 1.263 2.591 0.00 0.00 +0.190 HD ATOM 21 C LIG 1 -0.989 2.888 1.336 0.00 0.00 +0.120 A ATOM 22 C LIG 1 -0.700 4.172 1.735 0.00 0.00 +0.068 A ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 3 23 ATOM 23 S LIG 1 -0.141 -1.358 -3.204 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 1.531 -0.889 -2.816 0.00 0.00 +0.016 A ATOM 25 C LIG 1 2.189 0.060 -3.600 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.509 0.423 -3.311 0.00 0.00 +0.024 A ATOM 27 C LIG 1 4.193 -0.162 -2.239 0.00 0.00 +0.033 A ATOM 28 C LIG 1 3.536 -1.117 -1.463 0.00 0.00 +0.024 A ATOM 29 C LIG 1 2.215 -1.482 -1.752 0.00 0.00 +0.017 A BRANCH 27 30 ATOM 30 N LIG 1 5.517 0.259 -2.012 0.00 0.00 -0.285 N ATOM 31 H LIG 1 5.881 0.960 -2.645 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 6.377 -0.167 -1.026 0.00 0.00 +0.220 C ATOM 33 O LIG 1 6.180 -1.009 -0.164 0.00 0.00 -0.275 OA BRANCH 32 34 ATOM 34 C LIG 1 7.707 0.501 -1.093 0.00 0.00 +0.075 C ATOM 35 C LIG 1 8.252 1.199 0.133 0.00 0.00 +0.013 C ATOM 36 C LIG 1 7.834 2.008 -1.059 0.00 0.00 +0.013 C ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7