REMARK Name = BDB004741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.657 -2.319 0.477 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.595 -1.637 1.331 0.00 0.00 -0.024 A ATOM 3 C LIG 1 0.633 -1.194 0.805 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.595 -0.587 1.617 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.328 -0.424 2.981 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.119 -0.858 3.524 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.833 -1.461 2.705 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.845 -0.127 1.149 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.430 0.319 1.844 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.317 -0.142 -0.151 0.00 0.00 +0.248 C ATOM 11 O LIG 1 2.715 -0.511 -1.152 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.701 0.385 -0.317 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.002 1.124 -1.465 0.00 0.00 +0.016 A ATOM 14 C LIG 1 6.290 1.632 -1.649 0.00 0.00 +0.046 A ATOM 15 C LIG 1 7.291 1.399 -0.702 0.00 0.00 +0.120 A ATOM 16 C LIG 1 6.995 0.644 0.435 0.00 0.00 +0.046 A ATOM 17 C LIG 1 5.705 0.134 0.627 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 O LIG 1 8.503 1.953 -1.006 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 9.566 1.728 -0.089 0.00 0.00 +0.277 C ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -3.005 -1.721 0.621 0.00 0.00 -0.320 N ATOM 21 H LIG 1 -3.624 -2.266 0.015 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.193 -0.373 0.236 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -4.476 0.201 0.365 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -4.617 1.540 -0.051 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -5.895 2.126 0.064 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -6.990 1.405 0.581 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -6.836 0.093 0.998 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -3.553 2.221 -0.533 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -2.379 1.583 -0.595 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -5.588 -0.503 0.892 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -2.153 0.323 -0.239 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -6.191 3.536 -0.345 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -7.309 4.024 -0.212 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -5.183 4.284 -0.877 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -4.246 3.902 -0.969 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -5.366 5.242 -1.137 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -1.346 -2.597 -1.028 0.00 0.00 +0.107 C BRANCH 37 39 ATOM 38 C LIG 1 -2.207 -3.483 -3.103 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -2.449 -3.361 -1.670 0.00 0.00 -0.317 NA ATOM 40 H LIG 1 -2.474 -4.296 -1.262 0.00 0.00 +0.122 HD ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 9