REMARK Name = BDB019397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 -2.212 -1.000 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.578 -1.155 -1.000 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.314 0.091 -1.523 0.00 0.00 +0.237 C ATOM 4 O LIG 1 0.255 0.284 -2.133 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 2.821 -1.655 -0.425 0.00 0.00 +0.140 C ATOM 6 C LIG 1 2.691 -3.181 -0.390 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.412 -3.474 -1.174 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.375 -1.608 0.505 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -1.696 -1.610 1.465 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.190 -2.258 0.351 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.271 -2.846 1.335 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -1.951 -0.603 -0.365 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -6.128 0.090 0.558 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -5.177 1.101 0.756 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -3.827 0.878 0.465 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.402 -0.363 -0.030 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.351 -1.376 -0.224 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -5.700 -1.151 0.068 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -7.462 1.013 3.356 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -8.137 0.745 2.055 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.537 0.335 0.870 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -8.740 0.147 -0.348 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -9.934 0.639 0.773 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -9.513 0.922 1.985 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 3.804 -3.804 -1.021 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 3.670 -4.765 -0.951 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 2.374 1.240 -1.496 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 3.244 1.236 -0.310 0.00 0.00 -0.281 N ATOM 29 C LIG 1 2.717 1.501 0.952 0.00 0.00 +0.248 C ATOM 30 O LIG 1 1.546 1.609 1.270 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 3.856 1.626 1.872 0.00 0.00 +0.042 A ATOM 32 C LIG 1 5.030 1.524 1.125 0.00 0.00 -0.017 A ATOM 33 C LIG 1 6.264 1.596 1.749 0.00 0.00 +0.026 A ATOM 34 C LIG 1 6.288 1.775 3.138 0.00 0.00 +0.041 A ATOM 35 C LIG 1 5.098 1.880 3.882 0.00 0.00 +0.021 A ATOM 36 CL LIG 1 7.807 1.880 3.952 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 3.855 1.804 3.243 0.00 0.00 +0.015 A ATOM 38 C LIG 1 4.700 1.364 -0.323 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.091 1.408 -2.869 0.00 0.00 +0.012 C ATOM 40 C LIG 1 2.140 1.989 -3.927 0.00 0.00 +0.009 C ATOM 41 C LIG 1 3.733 0.136 -3.425 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8