REMARK Name = BDB011299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.915 0.798 -0.367 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.027 -0.233 -0.028 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.234 0.291 -0.066 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.639 -0.170 0.145 0.00 0.00 +0.155 C ATOM 5 N LIG 1 -2.337 1.152 0.001 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.459 2.221 -0.259 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -1.719 3.406 -0.381 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.154 1.633 -0.314 0.00 0.00 +0.060 A ATOM 9 C LIG 1 1.180 1.972 -0.515 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.125 -1.186 -0.879 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -2.772 -2.389 -0.503 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -3.013 -2.764 0.935 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -3.190 -3.291 -1.500 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -2.992 -3.005 -2.849 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.516 -4.125 -4.046 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.376 -1.823 -3.232 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.949 -0.922 -2.256 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 20 ATOM 18 C LIG 1 5.574 1.090 0.435 0.00 0.00 +0.038 A ATOM 19 C LIG 1 4.183 1.194 0.515 0.00 0.00 +0.026 A ATOM 20 C LIG 1 3.371 0.645 -0.488 0.00 0.00 +0.041 A ATOM 21 C LIG 1 3.961 -0.016 -1.586 0.00 0.00 +0.129 A ATOM 22 C LIG 1 5.354 -0.130 -1.649 0.00 0.00 +0.047 A ATOM 23 C LIG 1 6.159 0.418 -0.644 0.00 0.00 +0.016 A BRANCH 18 27 ATOM 24 C LIG 1 8.452 2.859 2.123 0.00 0.00 +0.128 C ATOM 25 N LIG 1 7.636 2.156 1.165 0.00 0.00 -0.314 N ATOM 26 H LIG 1 7.817 2.321 0.184 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 6.395 1.673 1.529 0.00 0.00 +0.244 C ATOM 28 O LIG 1 5.950 1.729 2.669 0.00 0.00 -0.270 OA ENDBRANCH 18 27 BRANCH 21 29 ATOM 29 O LIG 1 3.101 -0.529 -2.524 0.00 0.00 -0.494 OA ATOM 30 C LIG 1 3.663 -1.051 -3.720 0.00 0.00 +0.277 C ENDBRANCH 21 29 ENDBRANCH 1 20 BRANCH 5 31 ATOM 31 C LIG 1 -3.715 1.422 0.422 0.00 0.00 +0.078 C ATOM 32 C LIG 1 -3.890 1.323 1.949 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -5.328 0.997 2.375 0.00 0.00 +0.033 C ATOM 34 C LIG 1 -6.366 1.592 1.428 0.00 0.00 +0.115 C ATOM 35 C LIG 1 -6.194 1.087 -0.010 0.00 0.00 +0.033 C ATOM 36 C LIG 1 -4.771 0.601 -0.321 0.00 0.00 +0.025 C BRANCH 34 37 ATOM 37 O LIG 1 -6.224 3.010 1.459 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 -6.911 3.394 0.887 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 5 31 BRANCH 2 39 ATOM 39 C LIG 1 1.437 -1.575 0.389 0.00 0.00 +0.081 C ATOM 40 C LIG 1 1.027 -2.668 -0.593 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.004 -1.894 1.820 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7