REMARK Name = BDB003203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.227 -0.317 -0.690 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.392 0.247 0.135 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.019 -0.881 -0.864 0.00 0.00 +0.251 C ATOM 4 O LIG 1 0.228 -1.822 -1.626 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.398 -0.925 -1.280 0.00 0.00 +0.143 C BRANCH 5 7 ATOM 6 C LIG 1 -4.258 0.267 -0.017 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.582 0.009 -1.225 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -4.005 0.649 -2.402 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.092 1.521 -2.384 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -5.763 1.766 -1.190 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.346 1.145 -0.010 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -4.509 -0.253 2.297 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -3.760 -0.367 1.093 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 3 14 ATOM 14 C LIG 1 1.107 -0.212 -0.027 0.00 0.00 +0.327 C BRANCH 14 15 ATOM 15 O LIG 1 2.377 -0.821 -0.255 0.00 0.00 -0.455 OA BRANCH 15 16 ATOM 16 C LIG 1 3.387 -0.288 0.489 0.00 0.00 +0.312 C ATOM 17 O LIG 1 3.242 0.627 1.288 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 C LIG 1 4.679 -1.009 0.161 0.00 0.00 +0.156 C BRANCH 18 19 ATOM 19 C LIG 1 5.857 -0.500 0.942 0.00 0.00 -0.030 A ATOM 20 C LIG 1 6.267 -0.998 2.166 0.00 0.00 +0.049 A ATOM 21 S LIG 1 7.650 -0.201 2.779 0.00 0.00 -0.105 S ATOM 22 C LIG 1 7.726 0.827 1.417 0.00 0.00 +0.045 A ATOM 23 C LIG 1 6.719 0.564 0.515 0.00 0.00 +0.012 A ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 3 14 TORSDOF 8