REMARK Name = BDB019388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.577 2.529 1.715 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.197 1.442 2.350 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.549 1.188 2.253 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.059 0.247 2.874 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.595 0.787 3.383 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.657 1.822 3.746 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.948 2.487 2.410 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.661 1.058 -0.246 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.301 0.354 0.386 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.804 2.347 0.205 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.187 3.277 -0.501 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 0.881 0.680 -1.621 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.666 -1.395 -1.942 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.615 0.005 -1.953 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.392 0.672 -1.857 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.194 -0.047 -1.754 0.00 0.00 -0.030 A ATOM 17 C LIG 1 2.243 -1.447 -1.733 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.468 -2.114 -1.829 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.221 -1.187 0.025 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.070 -2.007 -1.207 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.952 -2.085 -2.028 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.264 -3.178 -3.319 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.833 -3.449 -2.695 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.144 -2.794 -1.600 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.130 2.809 4.633 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.836 2.356 5.443 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.424 2.098 1.361 0.00 0.00 +0.169 C BRANCH 27 28 ATOM 28 N LIG 1 -3.573 1.308 0.905 0.00 0.00 -0.303 N ATOM 29 H LIG 1 -4.136 0.929 1.662 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -3.444 0.481 -0.193 0.00 0.00 +0.214 C ATOM 31 O LIG 1 -2.471 0.506 -0.939 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.632 -0.446 -0.375 0.00 0.00 +0.096 C BRANCH 32 33 ATOM 33 C LIG 1 -4.463 -1.366 -1.585 0.00 0.00 +0.012 C BRANCH 33 34 ATOM 34 C LIG 1 -5.582 -2.416 -1.717 0.00 0.00 -0.017 C ATOM 35 C LIG 1 -5.259 -3.376 -2.864 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -6.954 -1.781 -1.946 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -2.853 3.369 2.110 0.00 0.00 +0.097 C BRANCH 37 38 ATOM 38 S LIG 1 -4.121 3.112 3.401 0.00 0.00 -0.176 S ATOM 39 H LIG 1 -5.138 2.862 2.562 0.00 0.00 +0.102 HD ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 3 27 TORSDOF 12