REMARK Name = BDB045128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.005 0.431 0.245 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.466 0.324 -0.650 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.924 0.732 1.239 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -3.198 0.837 0.824 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -4.164 1.119 1.727 0.00 0.00 +0.147 A ATOM 6 C LIG 1 -3.854 1.322 3.065 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 -5.019 1.706 4.269 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -2.528 1.199 3.400 0.00 0.00 +0.137 A ATOM 9 N LIG 1 -1.555 0.906 2.515 0.00 0.00 -0.221 NA BRANCH 5 10 ATOM 10 N LIG 1 -5.514 1.245 1.304 0.00 0.00 -0.298 N ATOM 11 H LIG 1 -6.125 0.773 1.986 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 -6.040 1.236 -0.009 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -7.337 0.737 -0.259 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -7.863 0.787 -1.563 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -7.127 1.330 -2.613 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.858 1.837 -2.371 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -5.326 1.797 -1.080 0.00 0.00 +0.024 A BRANCH 13 18 ATOM 18 P LIG 1 -8.315 0.031 1.040 0.00 0.00 +0.112 P ATOM 19 O LIG 1 -7.625 -0.063 2.382 0.00 0.00 -0.317 OA ATOM 20 C LIG 1 -9.838 0.970 1.204 0.00 0.00 +0.086 C ATOM 21 C LIG 1 -8.888 -1.598 0.542 0.00 0.00 +0.086 C ENDBRANCH 13 18 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 23 ATOM 22 C LIG 1 0.978 -0.088 -1.037 0.00 0.00 +0.143 A ATOM 23 C LIG 1 0.380 0.210 0.206 0.00 0.00 +0.076 A ATOM 24 C LIG 1 1.203 0.273 1.329 0.00 0.00 +0.029 A ATOM 25 C LIG 1 2.583 0.047 1.230 0.00 0.00 +0.025 A ATOM 26 C LIG 1 3.196 -0.239 0.005 0.00 0.00 +0.033 A ATOM 27 C LIG 1 2.361 -0.307 -1.124 0.00 0.00 +0.070 A BRANCH 26 28 ATOM 28 N LIG 1 4.575 -0.471 -0.129 0.00 0.00 -0.330 N ATOM 29 C LIG 1 5.231 0.391 -1.132 0.00 0.00 +0.106 C ATOM 30 C LIG 1 6.749 0.446 -0.943 0.00 0.00 +0.038 C ATOM 31 C LIG 1 7.287 -0.952 -0.615 0.00 0.00 +0.059 C ATOM 32 C LIG 1 6.663 -1.480 0.694 0.00 0.00 +0.038 C ATOM 33 C LIG 1 5.357 -0.775 1.070 0.00 0.00 +0.106 C BRANCH 31 34 ATOM 34 N LIG 1 8.763 -1.030 -0.698 0.00 0.00 -0.305 NA ATOM 35 C LIG 1 9.247 -2.407 -0.585 0.00 0.00 +0.104 C ATOM 36 C LIG 1 9.479 -0.159 0.232 0.00 0.00 +0.104 C ENDBRANCH 31 34 ENDBRANCH 26 28 BRANCH 22 38 ATOM 37 C LIG 1 0.651 -0.484 -3.370 0.00 0.00 +0.277 C ATOM 38 O LIG 1 0.105 -0.140 -2.103 0.00 0.00 -0.493 OA ENDBRANCH 22 38 ENDBRANCH 1 23 TORSDOF 8