REMARK Name = BDB039419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.479 -1.069 1.173 0.00 0.00 -0.021 A ATOM 2 C LIG 1 -2.217 -2.450 1.067 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.985 -3.643 1.190 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -2.143 -4.714 0.969 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -0.893 -4.214 0.718 0.00 0.00 -0.335 N ATOM 6 C LIG 1 0.285 -4.996 0.429 0.00 0.00 +0.150 C ATOM 7 C LIG 1 -0.914 -2.843 0.774 0.00 0.00 +0.141 A ATOM 8 N LIG 1 0.154 -2.049 0.575 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 -0.110 -0.724 0.668 0.00 0.00 +0.074 A ATOM 10 C LIG 1 -1.376 -0.214 0.971 0.00 0.00 +0.034 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 1.055 0.161 0.435 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.343 -0.234 0.862 0.00 0.00 +0.016 A ATOM 13 C LIG 1 3.426 0.599 0.634 0.00 0.00 -0.017 A ATOM 14 C LIG 1 4.858 0.424 1.009 0.00 0.00 +0.144 C ATOM 15 N LIG 1 5.500 1.580 0.384 0.00 0.00 -0.282 N ATOM 16 C LIG 1 4.555 2.475 -0.107 0.00 0.00 +0.248 C ATOM 17 O LIG 1 4.731 3.600 -0.532 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.248 1.817 -0.009 0.00 0.00 +0.042 A ATOM 19 C LIG 1 2.016 2.253 -0.449 0.00 0.00 +0.014 A ATOM 20 C LIG 1 0.919 1.412 -0.226 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 6.887 1.968 0.661 0.00 0.00 +0.163 C ATOM 22 C LIG 1 7.704 0.823 1.282 0.00 0.00 +0.240 C ATOM 23 O LIG 1 7.561 0.460 2.450 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 8.505 0.100 0.431 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.966 -0.704 0.835 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.562 0.187 -0.937 0.00 0.00 +0.219 C ATOM 27 O LIG 1 9.133 -0.676 -1.598 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 7.836 1.346 -1.575 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.634 2.477 -0.578 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 9 11 BRANCH 1 30 ATOM 30 C LIG 1 -3.835 -0.488 1.504 0.00 0.00 +0.120 C BRANCH 30 34 ATOM 31 C LIG 1 -6.910 1.029 -0.831 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -6.096 -0.261 -1.002 0.00 0.00 +0.047 C ATOM 33 C LIG 1 -4.603 -0.015 -0.784 0.00 0.00 +0.087 C ATOM 34 N LIG 1 -4.280 0.534 0.544 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.360 1.350 1.118 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -6.177 2.053 0.042 0.00 0.00 +0.047 C BRANCH 31 38 ATOM 37 C LIG 1 -8.292 1.105 -2.772 0.00 0.00 +0.194 C ATOM 38 O LIG 1 -7.169 1.653 -2.094 0.00 0.00 -0.380 OA ENDBRANCH 31 38 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 5