REMARK Name = BDB027333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.254 0.110 0.875 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.361 0.581 -0.104 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.465 1.935 -0.422 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.339 2.812 0.134 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.172 2.351 1.091 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.155 1.011 1.477 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.092 3.351 1.674 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.538 3.274 3.005 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -4.406 4.234 3.526 0.00 0.00 +0.142 A ATOM 10 F LIG 1 -4.801 4.111 4.803 0.00 0.00 -0.204 F ATOM 11 C LIG 1 -4.851 5.295 2.745 0.00 0.00 +0.076 A ATOM 12 CL LIG 1 -5.923 6.476 3.389 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 -4.420 5.403 1.427 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.548 4.440 0.902 0.00 0.00 +0.011 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.544 -0.283 -0.710 0.00 0.00 -0.327 N ATOM 16 C LIG 1 1.776 -0.588 0.041 0.00 0.00 +0.129 C ATOM 17 C LIG 1 3.028 0.208 -0.465 0.00 0.00 +0.064 C ATOM 18 C LIG 1 3.124 0.056 -1.999 0.00 0.00 +0.028 C ATOM 19 C LIG 1 1.828 0.449 -2.710 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.628 -0.320 -2.170 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 2.877 1.654 -0.151 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 3.771 2.136 -0.272 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.685 1.733 0.853 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.287 -0.382 0.249 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 5.628 0.144 -0.279 0.00 0.00 +0.371 C ATOM 26 F LIG 1 5.708 1.490 -0.136 0.00 0.00 -0.206 F ATOM 27 F LIG 1 6.625 -0.380 0.489 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 4.172 -0.136 1.671 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 5.071 -0.216 2.047 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -1.295 -1.344 1.290 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -1.122 -5.166 -1.679 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -1.608 -3.949 -1.174 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -2.653 -3.133 -1.561 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -2.625 -2.130 -0.708 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -1.601 -2.251 0.196 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -0.942 -3.418 -0.081 0.00 0.00 +0.166 A ATOM 37 N LIG 1 0.116 -3.946 0.559 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 0.494 -5.105 -0.016 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -0.042 -5.727 -1.088 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -1.686 -5.817 -2.768 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -2.256 -5.212 -3.350 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -1.039 -6.446 -3.223 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9