REMARK Name = BDB042995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.355 -3.243 -1.822 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -2.620 -2.712 -2.106 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.336 -3.099 -3.186 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -2.822 -4.056 -3.981 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -1.616 -4.572 -3.663 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -0.854 -4.219 -2.615 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.666 -0.185 0.769 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.275 -0.781 -0.546 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.030 -1.371 0.172 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.261 -1.412 -0.646 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -0.608 -2.838 -0.720 0.00 0.00 -0.310 N ATOM 12 C LIG 1 0.557 -3.635 -0.342 0.00 0.00 +0.107 C ATOM 13 C LIG 1 1.210 -2.781 0.740 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.218 -0.162 1.121 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.251 1.170 0.597 0.00 0.00 +0.062 C BRANCH 15 17 ATOM 16 C LIG 1 4.173 1.176 3.026 0.00 0.00 +0.009 C ATOM 17 C LIG 1 3.411 1.954 1.947 0.00 0.00 +0.000 C ATOM 18 C LIG 1 2.091 2.474 2.525 0.00 0.00 +0.009 C ENDBRANCH 15 17 BRANCH 15 19 ATOM 19 C LIG 1 4.632 0.976 -0.108 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 5.404 2.259 -0.428 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 4.528 3.164 -1.111 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 4.334 2.795 -1.987 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 6.663 2.035 -1.309 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 7.811 1.269 -0.809 0.00 0.00 -0.306 NA ATOM 25 C LIG 1 7.686 -0.173 -0.964 0.00 0.00 +0.104 C ATOM 26 C LIG 1 8.219 1.642 0.541 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 O LIG 1 -3.222 -1.787 -1.287 0.00 0.00 -0.434 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.909 -2.272 -0.192 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -4.193 -1.365 0.845 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.872 -1.771 1.997 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -5.303 -3.086 2.095 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -5.964 -3.484 3.190 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -5.065 -3.996 1.071 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -4.371 -3.592 -0.074 0.00 0.00 +0.050 A BRANCH 29 35 ATOM 35 C LIG 1 -3.740 0.033 0.783 0.00 0.00 +0.251 C ATOM 36 N LIG 1 -4.561 1.003 0.179 0.00 0.00 -0.292 N ATOM 37 O LIG 1 -2.655 0.274 1.312 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -5.844 0.655 -0.491 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -7.061 0.946 0.389 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -6.010 1.225 -1.899 0.00 0.00 +0.028 C ENDBRANCH 36 38 BRANCH 36 41 ATOM 41 C LIG 1 -4.035 2.390 0.214 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -5.051 3.474 0.557 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -3.238 2.736 -1.046 0.00 0.00 +0.028 C ENDBRANCH 36 41 ENDBRANCH 29 35 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 13