REMARK Name = BDB030341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.813 -0.226 -1.807 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.100 -1.122 -0.776 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -1.622 -2.374 -0.834 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.875 -0.745 0.322 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.057 -1.651 1.296 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.409 0.548 0.438 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -3.132 1.452 -0.617 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -2.341 1.069 -1.719 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.654 2.846 -0.557 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -3.814 3.426 0.509 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.983 3.445 -1.743 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -4.465 4.333 -1.661 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -4.165 2.905 -2.576 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.240 0.947 1.509 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.202 1.958 1.695 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.123 0.266 2.365 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.465 0.851 3.597 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -4.965 2.057 3.914 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.311 0.226 4.510 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.836 -1.023 4.197 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -8.098 -1.982 5.539 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.518 -1.633 2.984 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.666 -0.990 2.077 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.953 -0.650 -2.974 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.544 0.676 -2.370 0.00 0.00 +0.175 A ATOM 26 C LIG 1 1.383 -0.076 -2.219 0.00 0.00 +0.168 A ATOM 27 F LIG 1 1.258 -0.966 -1.223 0.00 0.00 -0.202 F ATOM 28 C LIG 1 0.328 0.134 -3.106 0.00 0.00 -0.003 A ATOM 29 C LIG 1 0.496 1.096 -4.109 0.00 0.00 +0.026 A ATOM 30 C LIG 1 1.691 1.804 -4.168 0.00 0.00 +0.113 A ATOM 31 N LIG 1 2.720 1.623 -3.312 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 3.683 0.521 -1.545 0.00 0.00 -0.187 N ATOM 33 H LIG 1 4.272 1.337 -1.695 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 4.599 -0.826 -1.929 0.00 0.00 +0.111 S ATOM 35 O LIG 1 5.687 -0.385 -2.768 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 3.767 -1.948 -2.284 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 5.235 -1.160 -0.419 0.00 0.00 -0.175 NA ATOM 38 H LIG 1 5.596 -2.118 -0.408 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 6.239 -0.220 0.127 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 C LIG 1 6.659 -0.707 1.516 0.00 0.00 +0.176 C BRANCH 40 42 ATOM 41 C LIG 1 7.669 -2.517 2.643 0.00 0.00 +0.194 C ATOM 42 O LIG 1 7.317 -1.973 1.377 0.00 0.00 -0.382 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 11