REMARK Name = BDB019382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.416 -0.541 -1.566 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.228 0.809 -1.367 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.905 1.291 -0.588 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.553 2.741 -0.279 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.241 3.179 -1.510 0.00 0.00 +0.134 C ATOM 6 C LIG 1 1.008 1.914 -1.912 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.325 -1.359 -1.016 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.205 1.231 -1.418 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -3.399 1.125 -0.759 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -4.182 1.019 -1.394 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.216 1.370 -2.642 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.571 0.636 0.591 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 -5.027 0.556 0.956 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -5.751 1.716 1.256 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.111 1.642 1.572 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -7.774 0.408 1.592 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -7.051 -0.750 1.283 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -5.691 -0.677 0.966 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 -9.199 0.324 1.909 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -10.257 -0.191 1.170 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -10.193 -0.780 -0.194 0.00 0.00 +0.067 C ATOM 22 N LIG 1 -11.494 -0.125 1.792 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 -11.366 0.435 2.973 0.00 0.00 +0.156 A ATOM 24 S LIG 1 -9.784 0.907 3.418 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 1.116 4.246 -1.181 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.568 5.029 -0.991 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 1.634 -0.973 -2.420 0.00 0.00 +0.165 C BRANCH 27 32 ATOM 28 C LIG 1 6.550 -0.583 1.143 0.00 0.00 +0.025 A ATOM 29 C LIG 1 5.194 -0.934 1.174 0.00 0.00 +0.022 A ATOM 30 C LIG 1 4.459 -0.812 0.007 0.00 0.00 -0.017 A ATOM 31 C LIG 1 3.018 -1.111 -0.247 0.00 0.00 +0.144 C ATOM 32 N LIG 1 2.885 -0.818 -1.669 0.00 0.00 -0.281 N ATOM 33 C LIG 1 4.055 -0.334 -2.226 0.00 0.00 +0.248 C ATOM 34 O LIG 1 4.249 0.042 -3.365 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 5.064 -0.347 -1.160 0.00 0.00 +0.042 A ATOM 36 C LIG 1 6.397 0.012 -1.218 0.00 0.00 +0.014 A ATOM 37 C LIG 1 7.146 -0.112 -0.045 0.00 0.00 +0.017 A BRANCH 28 39 ATOM 38 C LIG 1 8.005 -0.828 3.322 0.00 0.00 -0.069 C ATOM 39 C LIG 1 7.341 -0.710 2.329 0.00 0.00 -0.064 C BRANCH 38 40 ATOM 40 C LIG 1 8.809 -0.982 4.538 0.00 0.00 +0.248 C BRANCH 40 42 ATOM 41 C LIG 1 10.255 0.894 4.394 0.00 0.00 +0.195 C ATOM 42 O LIG 1 10.147 -0.523 4.340 0.00 0.00 -0.371 OA ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 28 39 ENDBRANCH 27 32 BRANCH 27 43 ATOM 43 C LIG 1 1.443 -2.381 -3.055 0.00 0.00 +0.012 C ATOM 44 C LIG 1 2.341 -2.564 -4.285 0.00 0.00 +0.009 C ATOM 45 C LIG 1 1.658 -3.560 -2.103 0.00 0.00 +0.009 C ENDBRANCH 27 43 ENDBRANCH 1 27 TORSDOF 11