REMARK Name = BDB045703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.711 0.044 -0.317 0.00 0.00 +0.011 A ATOM 2 C LIG 1 3.504 -0.841 0.751 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.236 -1.419 0.914 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.026 -2.347 1.948 0.00 0.00 -0.319 N ATOM 5 H LIG 1 1.137 -2.827 1.995 0.00 0.00 +0.169 HD ATOM 6 C LIG 1 2.984 -2.733 2.840 0.00 0.00 +0.252 A ATOM 7 C LIG 1 4.322 -2.085 2.708 0.00 0.00 +0.014 A ATOM 8 C LIG 1 5.355 -2.483 3.715 0.00 0.00 +0.049 C ATOM 9 O LIG 1 2.750 -3.565 3.710 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 1.186 -1.092 0.040 0.00 0.00 +0.143 A ATOM 11 N LIG 1 1.378 -0.244 -0.984 0.00 0.00 -0.238 NA ATOM 12 C LIG 1 4.551 -1.202 1.721 0.00 0.00 +0.019 A ATOM 13 C LIG 1 2.613 0.291 -1.143 0.00 0.00 +0.122 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 6.768 4.023 -0.111 0.00 0.00 +0.045 C ATOM 15 C LIG 1 6.483 2.605 -0.489 0.00 0.00 -0.032 A ATOM 16 C LIG 1 5.248 2.012 -0.211 0.00 0.00 +0.015 A ATOM 17 C LIG 1 4.991 0.692 -0.602 0.00 0.00 +0.003 A ATOM 18 C LIG 1 6.010 0.027 -1.283 0.00 0.00 +0.119 A ATOM 19 N LIG 1 7.212 0.571 -1.580 0.00 0.00 -0.262 NA ATOM 20 C LIG 1 7.418 1.845 -1.183 0.00 0.00 +0.114 A ENDBRANCH 1 17 BRANCH 10 21 ATOM 21 N LIG 1 -0.080 -1.661 0.265 0.00 0.00 -0.322 N ATOM 22 H LIG 1 -0.368 -1.427 1.211 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -1.169 -1.426 -0.710 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -1.595 0.060 -0.855 0.00 0.00 +0.152 C ATOM 25 C LIG 1 -1.672 0.468 -2.342 0.00 0.00 +0.117 C ATOM 26 N LIG 1 -2.364 -0.466 -3.246 0.00 0.00 -0.303 NA ATOM 27 C LIG 1 -3.799 -0.209 -3.332 0.00 0.00 +0.105 C ATOM 28 C LIG 1 -2.091 -1.882 -2.976 0.00 0.00 +0.086 C ATOM 29 C LIG 1 -0.898 -2.116 -2.051 0.00 0.00 +0.040 C BRANCH 24 30 ATOM 30 O LIG 1 -2.888 0.302 -0.257 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.864 0.369 1.164 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -4.279 0.699 1.673 0.00 0.00 +0.018 C ATOM 33 C LIG 1 -4.758 2.079 1.169 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -5.572 2.024 -0.115 0.00 0.00 +0.166 C ATOM 35 S LIG 1 -7.107 1.147 0.131 0.00 0.00 -0.031 S ATOM 36 O LIG 1 -7.393 0.405 -1.081 0.00 0.00 -0.174 OA ATOM 37 O LIG 1 -8.073 2.080 0.679 0.00 0.00 -0.174 OA ATOM 38 C LIG 1 -6.709 -0.026 1.418 0.00 0.00 +0.166 C ATOM 39 C LIG 1 -5.253 -0.450 1.333 0.00 0.00 +0.028 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 21 23 ENDBRANCH 10 21 TORSDOF 6