REMARK Name = BDB043050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.857 0.129 -0.427 0.00 0.00 +0.126 A ATOM 2 N LIG 1 0.685 1.265 0.412 0.00 0.00 -0.200 N ATOM 3 C LIG 1 -0.556 1.918 0.479 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -0.395 2.927 1.397 0.00 0.00 +0.020 A ATOM 5 C LIG 1 0.934 2.866 1.816 0.00 0.00 +0.141 A ATOM 6 N LIG 1 -1.633 1.529 -0.261 0.00 0.00 -0.213 NA ATOM 7 C LIG 1 -1.495 0.492 -1.044 0.00 0.00 +0.124 A ATOM 8 N LIG 1 1.602 1.870 1.236 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -0.207 -0.274 -1.148 0.00 0.00 +0.087 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -1.456 3.951 1.843 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -2.744 3.461 2.452 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -1.724 4.144 3.314 0.00 0.00 +0.009 C ENDBRANCH 4 10 BRANCH 1 13 ATOM 13 N LIG 1 2.080 -0.554 -0.517 0.00 0.00 -0.322 N ATOM 14 H LIG 1 1.979 -1.508 -0.861 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 3.189 -0.449 0.429 0.00 0.00 +0.177 C BRANCH 15 27 ATOM 16 C LIG 1 5.310 0.251 -1.636 0.00 0.00 +0.150 C ATOM 17 N LIG 1 5.288 -0.987 -0.892 0.00 0.00 -0.329 N ATOM 18 C LIG 1 6.188 -2.022 -1.000 0.00 0.00 +0.072 A ATOM 19 C LIG 1 5.716 -2.979 -0.102 0.00 0.00 +0.092 A ATOM 20 C LIG 1 6.402 -4.191 0.053 0.00 0.00 +0.071 A ATOM 21 C LIG 1 7.551 -4.397 -0.710 0.00 0.00 +0.161 A ATOM 22 C LIG 1 8.008 -3.433 -1.602 0.00 0.00 +0.160 A ATOM 23 F LIG 1 9.117 -3.664 -2.321 0.00 0.00 -0.202 F ATOM 24 F LIG 1 8.221 -5.551 -0.575 0.00 0.00 -0.202 F ATOM 25 N LIG 1 4.576 -2.546 0.522 0.00 0.00 -0.231 NA ATOM 26 C LIG 1 7.341 -2.219 -1.772 0.00 0.00 +0.069 A ATOM 27 C LIG 1 4.343 -1.335 0.051 0.00 0.00 +0.128 A ENDBRANCH 15 27 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 28 ATOM 28 N LIG 1 -2.555 0.059 -1.807 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -2.382 -0.674 -2.486 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.784 0.805 -2.025 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 -4.945 0.347 -1.126 0.00 0.00 +0.037 C ATOM 32 C LIG 1 -4.800 0.853 0.322 0.00 0.00 +0.133 C ATOM 33 C LIG 1 -4.391 -0.284 1.270 0.00 0.00 +0.112 C ATOM 34 N LIG 1 -5.440 -1.322 1.321 0.00 0.00 -0.314 NA ATOM 35 H LIG 1 -5.056 -2.149 1.777 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -5.982 -1.683 0.006 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -5.155 -1.182 -1.177 0.00 0.00 +0.023 C BRANCH 32 38 ATOM 38 O LIG 1 -6.080 1.357 0.756 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 -6.505 0.608 1.221 0.00 0.00 +0.210 HD ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 7 28 TORSDOF 8