REMARK Name = BDB038914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.396 0.581 0.640 0.00 0.00 +0.096 A ATOM 2 C LIG 1 -3.369 -0.112 -0.089 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -3.237 -1.062 -1.079 0.00 0.00 -0.352 N ATOM 4 H LIG 1 -2.353 -1.405 -1.427 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 -4.467 -1.482 -1.526 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -5.430 -0.788 -0.793 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -6.794 -1.040 -1.056 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -7.142 -1.972 -2.040 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -6.153 -2.642 -2.748 0.00 0.00 +0.125 A ATOM 10 F LIG 1 -6.510 -3.531 -3.685 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.798 -2.418 -2.513 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -4.736 0.072 0.117 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -5.151 0.986 1.095 0.00 0.00 +0.045 A ATOM 14 CA LIG 1 -4.140 1.636 1.787 0.00 0.00 +0.149 A ATOM 15 N LIG 1 -2.803 1.459 1.590 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 18 ATOM 16 C LIG 1 -0.654 -0.579 2.768 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -0.117 -0.144 1.429 0.00 0.00 -0.039 A ATOM 18 C LIG 1 -0.958 0.407 0.435 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -0.383 0.799 -0.789 0.00 0.00 +0.012 A ATOM 20 C LIG 1 0.987 0.661 -1.027 0.00 0.00 +0.025 A ATOM 21 C LIG 1 1.817 0.154 -0.028 0.00 0.00 +0.051 A ATOM 22 C LIG 1 1.262 -0.266 1.182 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 N LIG 1 3.224 -0.072 -0.233 0.00 0.00 -0.206 N ATOM 24 C LIG 1 3.530 -1.294 -1.015 0.00 0.00 +0.157 C BRANCH 23 25 ATOM 25 S LIG 1 4.103 1.329 -0.705 0.00 0.00 +0.074 S ATOM 26 O LIG 1 4.006 1.447 -2.148 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 3.746 2.432 0.162 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 5.774 0.878 -0.300 0.00 0.00 +0.109 A ATOM 29 C LIG 1 6.123 0.722 1.045 0.00 0.00 +0.029 A ATOM 30 C LIG 1 7.431 0.369 1.377 0.00 0.00 +0.002 A ATOM 31 C LIG 1 8.380 0.182 0.369 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.028 0.350 -0.972 0.00 0.00 +0.002 A ATOM 33 C LIG 1 6.722 0.703 -1.313 0.00 0.00 +0.029 A ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 1 18 BRANCH 14 34 ATOM 34 C LIG 1 -4.487 2.621 2.852 0.00 0.00 +0.355 C ATOM 35 O LIG 1 -5.618 2.909 3.199 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 OXT LIG 1 -3.359 3.152 3.386 0.00 0.00 -0.476 OA ATOM 37 HXT LIG 1 -2.578 2.761 2.926 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 14 34 TORSDOF 6