REMARK Name = BDB053654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.788 -0.548 -0.523 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -0.429 -0.255 -1.136 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.622 -0.241 -0.397 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.617 -0.534 0.966 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.387 -0.825 1.574 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.804 -0.840 0.840 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.738 -0.546 1.815 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -2.540 -0.656 2.803 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.088 -0.436 1.633 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -4.779 -0.426 2.659 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.696 -0.355 0.230 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -6.181 -0.459 0.251 0.00 0.00 -0.286 NA ATOM 13 C LIG 1 -6.742 -0.160 -1.098 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -7.745 -1.268 -1.405 0.00 0.00 +0.059 C ATOM 15 C LIG 1 -7.154 -2.454 -0.689 0.00 0.00 +0.182 C ATOM 16 F LIG 1 -6.126 -2.949 -1.432 0.00 0.00 -0.244 F ATOM 17 C LIG 1 -6.602 -1.842 0.588 0.00 0.00 +0.122 C BRANCH 13 18 ATOM 18 C LIG 1 -7.410 1.223 -1.133 0.00 0.00 +0.174 C BRANCH 18 19 ATOM 19 O LIG 1 -6.499 2.231 -0.704 0.00 0.00 -0.393 OA ATOM 20 H LIG 1 -6.253 1.965 0.204 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 S LIG 1 2.285 -0.578 -1.486 0.00 0.00 -0.048 S BRANCH 21 28 ATOM 22 C LIG 1 5.223 1.441 0.059 0.00 0.00 +0.153 A ATOM 23 C LIG 1 4.596 2.718 0.274 0.00 0.00 +0.105 A ATOM 24 N LIG 1 3.290 2.859 -0.085 0.00 0.00 -0.234 N ATOM 25 C LIG 1 2.878 4.133 0.197 0.00 0.00 +0.113 A ATOM 26 C LIG 1 3.940 4.818 0.745 0.00 0.00 +0.022 A ATOM 27 N LIG 1 2.539 1.897 -0.624 0.00 0.00 -0.139 NA ATOM 28 C LIG 1 3.166 0.776 -0.779 0.00 0.00 +0.214 A ATOM 29 C LIG 1 5.035 3.920 0.794 0.00 0.00 +0.033 A ATOM 30 N LIG 1 4.473 0.517 -0.460 0.00 0.00 -0.203 NA BRANCH 22 31 ATOM 31 N LIG 1 6.543 1.263 0.401 0.00 0.00 -0.281 N ATOM 32 H LIG 1 7.039 2.058 0.774 0.00 0.00 +0.155 HD BRANCH 31 38 ATOM 33 C LIG 1 8.283 -3.298 -0.617 0.00 0.00 +0.065 C ATOM 34 C LIG 1 8.037 -1.892 -0.236 0.00 0.00 +0.035 A ATOM 35 N LIG 1 9.017 -1.079 0.252 0.00 0.00 -0.280 N ATOM 36 H LIG 1 9.994 -1.301 0.411 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 8.590 0.158 0.550 0.00 0.00 -0.158 NA ATOM 38 C LIG 1 7.291 0.155 0.233 0.00 0.00 +0.146 A ATOM 39 C LIG 1 6.901 -1.113 -0.258 0.00 0.00 +0.068 A ENDBRANCH 31 38 ENDBRANCH 22 31 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 9