REMARK Name = BDB012509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.898 -0.546 0.252 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.109 0.537 0.527 0.00 0.00 +0.159 C ATOM 3 C LIG 1 1.342 -0.271 0.531 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.139 -1.588 0.275 0.00 0.00 +0.061 A ATOM 5 C LIG 1 2.383 -2.226 0.298 0.00 0.00 +0.041 A ATOM 6 C LIG 1 3.343 -1.244 0.571 0.00 0.00 +0.053 A ATOM 7 N LIG 1 2.660 -0.035 0.707 0.00 0.00 -0.355 N ATOM 8 H LIG 1 3.117 0.853 0.890 0.00 0.00 +0.166 HD ATOM 9 C LIG 1 -0.266 -1.820 0.081 0.00 0.00 +0.254 C ATOM 10 O LIG 1 -0.756 -2.912 -0.159 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 19 ATOM 11 C LIG 1 -4.647 2.632 1.019 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -4.163 1.262 0.620 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -5.064 0.220 0.236 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -4.532 -1.008 -0.106 0.00 0.00 -0.285 N ATOM 15 C LIG 1 -5.621 -1.795 -0.418 0.00 0.00 +0.135 A ATOM 16 N LIG 1 -6.724 -1.088 -0.275 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -5.530 -3.209 -0.843 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -3.170 -1.287 -0.106 0.00 0.00 +0.118 A ATOM 19 C LIG 1 -2.279 -0.335 0.241 0.00 0.00 +0.055 A ATOM 20 N LIG 1 -6.375 0.177 0.136 0.00 0.00 -0.129 NA ATOM 21 C LIG 1 -2.838 0.975 0.620 0.00 0.00 +0.032 A ENDBRANCH 1 19 BRANCH 2 22 ATOM 22 C LIG 1 0.163 1.641 -0.516 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.002 1.380 -1.888 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.070 2.414 -2.825 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.318 3.717 -2.401 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 0.409 4.990 -3.554 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.499 3.995 -1.049 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.427 2.962 -0.111 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 4.807 -1.333 0.706 0.00 0.00 +0.060 A ATOM 30 C LIG 1 5.628 -0.239 0.990 0.00 0.00 +0.222 A ATOM 31 N LIG 1 6.969 -0.262 1.124 0.00 0.00 -0.221 NA ATOM 32 C LIG 1 7.555 -1.466 0.965 0.00 0.00 +0.114 A ATOM 33 C LIG 1 6.857 -2.628 0.681 0.00 0.00 +0.021 A ATOM 34 C LIG 1 5.470 -2.556 0.551 0.00 0.00 +0.017 A BRANCH 30 35 ATOM 35 O LIG 1 5.130 1.016 1.168 0.00 0.00 -0.492 OA ATOM 36 H LIG 1 5.972 1.483 1.332 0.00 0.00 +0.294 HD ENDBRANCH 30 35 ENDBRANCH 6 29 TORSDOF 4