REMARK Name = BDB049452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -6.216 -0.502 -1.940 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -5.085 -0.947 -1.732 0.00 0.00 +0.220 C ATOM 3 N LIG 1 -4.106 -0.276 -0.994 0.00 0.00 -0.264 N ATOM 4 C LIG 1 -2.847 -0.899 -0.683 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -2.740 -2.298 -0.841 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -1.567 -2.987 -0.472 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -0.457 -2.307 0.026 0.00 0.00 +0.036 A ATOM 8 N LIG 1 0.716 -3.036 0.342 0.00 0.00 -0.299 N ATOM 9 H LIG 1 0.537 -3.723 1.083 0.00 0.00 +0.154 HD ATOM 10 C LIG 1 1.975 -2.449 0.497 0.00 0.00 +0.130 A ATOM 11 N LIG 1 2.760 -2.837 1.598 0.00 0.00 -0.199 N ATOM 12 C LIG 1 3.996 -2.236 1.842 0.00 0.00 +0.178 A ATOM 13 N LIG 1 4.465 -1.203 1.075 0.00 0.00 -0.211 NA ATOM 14 C LIG 1 3.751 -0.823 0.040 0.00 0.00 +0.127 A ATOM 15 N LIG 1 4.145 0.299 -0.669 0.00 0.00 -0.307 N ATOM 16 C LIG 1 3.623 0.732 -1.964 0.00 0.00 +0.138 C ATOM 17 C LIG 1 3.903 2.239 -2.026 0.00 0.00 +0.138 C ATOM 18 C LIG 1 5.212 2.347 -1.250 0.00 0.00 +0.058 C ATOM 19 O LIG 1 2.883 2.991 -1.357 0.00 0.00 -0.371 OA ATOM 20 C LIG 1 1.708 3.181 -2.140 0.00 0.00 +0.187 C ATOM 21 C LIG 1 0.633 3.684 -1.229 0.00 0.00 -0.000 C ATOM 22 C LIG 1 -0.523 3.086 -0.887 0.00 0.00 +0.011 C ATOM 23 C LIG 1 -1.012 1.720 -1.273 0.00 0.00 +0.256 C ATOM 24 O LIG 1 -1.633 1.144 -0.109 0.00 0.00 -0.486 OA ATOM 25 C LIG 1 5.067 1.309 -0.120 0.00 0.00 +0.103 C ATOM 26 C LIG 1 4.501 -2.871 2.954 0.00 0.00 +0.105 A ATOM 27 CL LIG 1 5.970 -2.593 3.750 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 3.526 -3.807 3.330 0.00 0.00 +0.157 A ATOM 29 N LIG 1 2.457 -3.792 2.529 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 2.490 -1.539 -0.347 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -0.559 -0.921 0.176 0.00 0.00 +0.070 A ATOM 32 C LIG 1 -3.917 -3.083 -1.346 0.00 0.00 +0.046 C ATOM 33 C LIG 1 -1.710 -0.222 -0.215 0.00 0.00 +0.144 A ATOM 34 C LIG 1 -4.667 -2.251 -2.360 0.00 0.00 +0.101 C ENDROOT BRANCH 3 35 ATOM 35 C LIG 1 -4.520 0.968 -0.338 0.00 0.00 +0.149 C BRANCH 35 36 ATOM 36 C LIG 1 -4.950 0.756 1.097 0.00 0.00 -0.027 A ATOM 37 C LIG 1 -6.199 0.199 1.392 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -6.550 0.008 2.719 0.00 0.00 +0.111 A ATOM 39 N LIG 1 -5.754 0.328 3.760 0.00 0.00 -0.263 NA ATOM 40 C LIG 1 -4.552 0.863 3.458 0.00 0.00 +0.111 A ATOM 41 C LIG 1 -4.112 1.095 2.163 0.00 0.00 +0.025 A ENDBRANCH 35 36 ENDBRANCH 3 35 BRANCH 25 42 ATOM 42 C LIG 1 4.547 1.957 1.179 0.00 0.00 +0.178 C BRANCH 42 43 ATOM 43 O LIG 1 5.566 2.761 1.779 0.00 0.00 -0.393 OA ATOM 44 H LIG 1 6.201 2.142 2.183 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 25 42 TORSDOF 4