REMARK Name = BDB016428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.645 0.694 0.521 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.213 1.959 0.376 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.601 3.022 0.920 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.397 2.147 -0.341 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.844 3.404 -0.482 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.068 1.074 -0.946 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.496 -0.209 -0.780 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -1.290 -0.393 -0.079 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.150 -1.381 -1.411 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -3.502 -2.454 -0.638 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -3.698 -3.321 -1.127 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.420 -1.335 -2.609 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -3.025 -2.574 0.681 0.00 0.00 -0.277 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.120 -2.404 1.593 0.00 0.00 +0.140 C ATOM 15 C LIG 1 -3.552 -1.832 2.885 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -4.782 -3.753 1.839 0.00 0.00 +0.040 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 17 ATOM 17 N LIG 1 -4.286 1.211 -1.649 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -4.358 0.569 -2.448 0.00 0.00 +0.152 HD BRANCH 17 19 ATOM 19 C LIG 1 -5.329 2.154 -1.606 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -6.140 2.329 -2.740 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.908 1.584 -3.833 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -7.183 3.251 -2.774 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.434 4.026 -1.648 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.982 5.410 -1.668 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.653 3.874 -0.502 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -5.608 2.941 -0.485 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 1 27 ATOM 27 C LIG 1 0.651 0.510 1.269 0.00 0.00 +0.076 C BRANCH 27 31 ATOM 28 C LIG 1 3.510 -0.482 -1.008 0.00 0.00 +0.175 A ATOM 29 C LIG 1 2.400 -0.587 -0.176 0.00 0.00 +0.168 A ATOM 30 F LIG 1 1.805 -1.766 0.053 0.00 0.00 -0.202 F ATOM 31 C LIG 1 1.863 0.575 0.378 0.00 0.00 -0.003 A ATOM 32 C LIG 1 2.457 1.798 0.048 0.00 0.00 +0.026 A ATOM 33 C LIG 1 3.549 1.803 -0.812 0.00 0.00 +0.113 A ATOM 34 N LIG 1 4.091 0.689 -1.352 0.00 0.00 -0.236 NA BRANCH 28 35 ATOM 35 N LIG 1 4.152 -1.581 -1.618 0.00 0.00 -0.187 N ATOM 36 H LIG 1 4.749 -1.271 -2.377 0.00 0.00 +0.176 HD BRANCH 35 37 ATOM 37 S LIG 1 4.958 -2.633 -0.612 0.00 0.00 +0.111 S ATOM 38 O LIG 1 5.728 -3.518 -1.454 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 4.083 -3.142 0.413 0.00 0.00 -0.138 OA BRANCH 37 40 ATOM 40 N LIG 1 6.038 -1.616 0.156 0.00 0.00 -0.175 NA ATOM 41 H LIG 1 6.398 -2.081 0.995 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 C LIG 1 7.162 -1.078 -0.646 0.00 0.00 +0.135 C BRANCH 42 43 ATOM 43 C LIG 1 7.983 -0.135 0.235 0.00 0.00 +0.176 C BRANCH 43 45 ATOM 44 C LIG 1 9.289 -0.059 2.199 0.00 0.00 +0.194 C ATOM 45 O LIG 1 8.532 -0.886 1.325 0.00 0.00 -0.382 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 13