REMARK Name = BDB019346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.936 -3.174 1.331 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.592 -2.609 0.150 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.467 -1.270 -0.159 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.808 -0.534 0.582 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.400 -3.610 -0.531 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.155 -4.921 0.222 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.706 -4.458 1.607 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.307 -2.272 1.013 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.783 -1.392 1.047 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.548 -3.423 0.986 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.986 -4.522 0.649 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.620 -2.228 0.415 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.523 1.567 1.247 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.353 1.516 0.480 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.748 0.288 0.195 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.298 -0.911 0.680 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.483 -0.856 1.426 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.091 0.372 1.703 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.214 2.900 0.069 0.00 0.00 +0.067 C ATOM 20 C LIG 1 6.316 3.425 1.131 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.144 2.842 1.586 0.00 0.00 +0.042 A ATOM 22 S LIG 1 4.401 3.858 2.773 0.00 0.00 -0.075 S ATOM 23 C LIG 1 5.707 4.956 2.613 0.00 0.00 +0.156 A ATOM 24 N LIG 1 6.638 4.631 1.745 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 -3.353 -5.684 0.304 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -3.204 -6.380 0.985 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.138 -0.738 -1.449 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -2.878 0.480 -1.080 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -2.310 1.735 -0.887 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -1.200 2.132 -1.166 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -3.337 2.575 -0.263 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -4.463 1.788 -0.038 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.589 2.336 0.545 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -5.556 3.695 0.893 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -4.402 4.481 0.662 0.00 0.00 +0.053 A ATOM 36 C LIG 1 -3.272 3.915 0.076 0.00 0.00 +0.032 A ATOM 37 C LIG 1 -4.203 0.390 -0.492 0.00 0.00 +0.144 C BRANCH 35 38 ATOM 38 C LIG 1 -4.400 5.869 1.033 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -4.410 6.989 1.337 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -1.098 -0.543 -2.584 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -0.422 -1.858 -2.993 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -1.732 0.081 -3.831 0.00 0.00 +0.009 C ENDBRANCH 27 40 ENDBRANCH 3 27 TORSDOF 9