REMARK Name = BDB038661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.220 -0.458 -0.041 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -0.206 -1.575 -0.676 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -1.513 -1.926 -0.608 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.426 -1.158 0.110 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -2.008 0.004 0.761 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -0.653 0.347 0.677 0.00 0.00 +0.052 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.121 0.090 -1.117 0.00 0.00 +0.126 A ATOM 8 C LIG 1 6.025 1.193 -0.224 0.00 0.00 +0.020 A ATOM 9 C LIG 1 4.782 1.518 0.349 0.00 0.00 +0.023 A ATOM 10 C LIG 1 3.689 0.740 0.023 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.296 0.858 0.477 0.00 0.00 +0.253 C ATOM 12 N LIG 1 1.591 -0.162 -0.149 0.00 0.00 -0.248 N ATOM 13 C LIG 1 2.440 -0.984 -0.992 0.00 0.00 +0.151 C ATOM 14 O LIG 1 1.930 1.709 1.266 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 3.780 -0.342 -0.843 0.00 0.00 -0.014 A ATOM 16 C LIG 1 4.990 -0.682 -1.425 0.00 0.00 +0.052 A BRANCH 7 18 ATOM 17 C LIG 1 7.524 -1.215 -2.547 0.00 0.00 +0.277 C ATOM 18 O LIG 1 7.375 -0.139 -1.629 0.00 0.00 -0.495 OA ENDBRANCH 7 18 BRANCH 8 19 ATOM 19 C LIG 1 7.262 2.006 0.082 0.00 0.00 +0.194 C BRANCH 19 20 ATOM 20 O LIG 1 7.013 3.025 1.045 0.00 0.00 -0.390 OA ATOM 21 H LIG 1 7.853 3.497 1.168 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 8 19 ENDBRANCH 1 12 BRANCH 5 22 ATOM 22 C LIG 1 -2.949 0.843 1.529 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -4.057 1.503 0.946 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -4.894 2.304 1.747 0.00 0.00 +0.031 A ATOM 25 C LIG 1 -4.658 2.443 3.119 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -3.577 1.786 3.702 0.00 0.00 +0.019 A ATOM 27 C LIG 1 -2.732 1.000 2.914 0.00 0.00 +0.010 A BRANCH 23 28 ATOM 28 C LIG 1 -4.344 1.416 -0.487 0.00 0.00 +0.164 A ATOM 29 N LIG 1 -5.481 0.886 -1.050 0.00 0.00 -0.317 N ATOM 30 C LIG 1 -6.595 0.275 -0.376 0.00 0.00 +0.152 C ATOM 31 C LIG 1 -5.337 1.006 -2.397 0.00 0.00 +0.225 A ATOM 32 N LIG 1 -4.183 1.566 -2.665 0.00 0.00 -0.138 NA ATOM 33 N LIG 1 -3.557 1.819 -1.467 0.00 0.00 -0.129 NA ENDBRANCH 23 28 BRANCH 25 34 ATOM 34 C LIG 1 -5.528 3.255 3.918 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -6.250 3.899 4.559 0.00 0.00 -0.191 NA ENDBRANCH 25 34 ENDBRANCH 5 22 BRANCH 3 36 ATOM 36 C LIG 1 -1.962 -3.167 -1.343 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -1.155 -4.441 -1.234 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -2.500 -4.354 -0.578 0.00 0.00 +0.010 C ENDBRANCH 3 36 TORSDOF 8