REMARK Name = BDB009941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.142 -1.227 -1.222 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.116 -1.469 -0.669 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.465 -2.752 -0.277 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.722 -2.794 0.244 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 2.182 -1.560 0.198 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.329 -3.825 -0.399 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.500 -3.522 -0.960 0.00 0.00 +0.242 A ATOM 8 N LIG 1 1.240 -0.719 -0.376 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -1.942 -2.303 -1.374 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.529 -1.181 0.635 0.00 0.00 +0.021 A ATOM 11 C LIG 1 4.634 -1.873 0.111 0.00 0.00 +0.057 A ATOM 12 C LIG 1 5.933 -1.541 0.500 0.00 0.00 +0.131 A ATOM 13 C LIG 1 6.122 -0.518 1.434 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.032 0.160 1.979 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.738 -0.174 1.585 0.00 0.00 +0.012 A BRANCH 12 16 ATOM 16 O LIG 1 7.088 -2.122 0.061 0.00 0.00 -0.406 OA BRANCH 16 17 ATOM 17 C LIG 1 6.987 -3.151 -0.910 0.00 0.00 +0.575 C ATOM 18 F LIG 1 6.307 -4.211 -0.427 0.00 0.00 -0.133 F ATOM 19 F LIG 1 8.233 -3.561 -1.236 0.00 0.00 -0.133 F ATOM 20 F LIG 1 6.389 -2.698 -2.033 0.00 0.00 -0.133 F ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -1.584 0.021 -1.629 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.097 0.794 -1.198 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -3.225 1.373 -2.775 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -3.025 0.271 -1.731 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -3.585 0.746 -0.388 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.129 0.903 -0.278 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -4.997 0.442 1.187 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -3.717 -0.300 0.757 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -2.490 -4.636 -1.176 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -2.346 -5.806 -0.870 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.618 -4.157 -1.778 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -3.509 -3.191 -1.941 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 1.461 0.675 -0.738 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.726 1.674 0.134 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.573 2.984 -0.351 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.115 3.949 0.390 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.654 3.634 1.643 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.494 2.332 2.136 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.194 1.367 1.395 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -1.428 4.663 2.433 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -1.280 4.522 3.779 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.766 4.593 2.191 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.061 5.943 2.148 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 11