REMARK Name = BDB029738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.959 0.601 -0.685 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.022 -0.115 0.077 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.194 0.345 -0.323 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.637 0.117 -0.079 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.217 1.026 -1.135 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.209 1.772 -1.812 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.329 2.615 -2.687 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.036 1.284 -1.276 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.357 1.486 -1.475 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.585 1.105 -1.411 0.00 0.00 +0.084 A ATOM 11 C LIG 1 -4.465 0.040 -1.001 0.00 0.00 +0.183 A ATOM 12 N LIG 1 -5.823 0.178 -1.260 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -6.404 -0.955 -0.766 0.00 0.00 +0.229 A ATOM 14 N LIG 1 -5.486 -1.754 -0.274 0.00 0.00 -0.137 NA ATOM 15 C LIG 1 -6.388 1.264 -1.907 0.00 0.00 +0.114 A ATOM 16 C LIG 1 -5.578 2.247 -2.322 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.195 3.627 -3.137 0.00 0.00 -0.082 Cl ATOM 18 N LIG 1 -4.269 -1.140 -0.443 0.00 0.00 -0.128 NA ATOM 19 C LIG 1 -4.148 2.152 -2.065 0.00 0.00 +0.048 A ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 -2.072 0.533 1.321 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -2.708 -0.395 2.164 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -3.121 -0.033 3.449 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.901 1.262 3.908 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.408 1.706 5.490 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.275 2.200 3.092 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.865 1.839 1.806 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 6.110 0.277 -0.498 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.443 -0.817 -0.896 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.101 -0.696 -0.965 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.407 0.451 -0.620 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.208 1.511 -0.252 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.553 1.448 -0.164 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.051 -0.976 -0.843 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.483 0.244 -0.388 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.360 -1.791 -1.378 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.155 -2.858 -1.886 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.321 -1.109 1.104 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.513 -2.397 0.950 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.214 -0.529 2.513 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6