REMARK Name = BDB040148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.591 -0.145 0.534 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.400 -1.496 0.922 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.119 -2.078 0.995 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.034 -1.262 0.693 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.429 -1.579 0.689 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -1.034 -0.309 0.322 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.090 0.680 0.083 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.216 1.837 -0.270 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.224 0.067 0.328 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.476 0.650 0.242 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.436 -0.208 0.235 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -3.133 -1.341 0.464 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.474 -1.300 0.415 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -5.157 -0.124 0.104 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.483 1.084 -0.143 0.00 0.00 -0.032 A ATOM 16 C LIG 1 -3.077 0.993 -0.058 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.230 2.528 -0.481 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -4.834 3.688 0.503 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -4.488 4.585 -0.695 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -4.542 3.365 -1.623 0.00 0.00 +0.015 C BRANCH 17 21 ATOM 21 C LIG 1 -6.756 2.333 -0.695 0.00 0.00 +0.244 C ATOM 22 F LIG 1 -7.280 1.837 0.467 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.549 3.534 -1.103 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.192 3.690 -2.306 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -8.245 2.767 -3.408 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.787 4.913 -2.267 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.545 5.481 -1.111 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.782 4.610 -0.373 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 29 ATOM 29 N LIG 1 -5.235 -2.463 0.625 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -5.972 -2.256 1.294 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.461 -3.623 1.049 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 -5.412 -4.769 1.240 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -5.138 -5.834 2.272 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -6.267 -4.862 2.482 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 13 29 ENDBRANCH 6 11 BRANCH 3 35 ATOM 35 C LIG 1 1.925 -3.513 1.407 0.00 0.00 +0.418 C ATOM 36 F LIG 1 3.083 -4.218 1.517 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.303 -3.618 2.614 0.00 0.00 -0.166 F ATOM 38 F LIG 1 1.147 -4.205 0.529 0.00 0.00 -0.166 F ENDBRANCH 3 35 BRANCH 1 39 ATOM 39 C LIG 1 4.981 0.466 0.502 0.00 0.00 +0.120 C BRANCH 39 41 ATOM 40 C LIG 1 7.375 0.011 0.306 0.00 0.00 +0.074 C ATOM 41 N LIG 1 6.000 -0.431 -0.075 0.00 0.00 -0.293 NA ATOM 42 C LIG 1 5.856 -0.553 -1.544 0.00 0.00 +0.100 C ATOM 43 C LIG 1 6.675 0.486 -2.334 0.00 0.00 +0.099 C ATOM 44 N LIG 1 8.129 0.360 -2.112 0.00 0.00 -0.303 NA ATOM 45 C LIG 1 8.789 1.653 -2.261 0.00 0.00 +0.105 C ATOM 46 C LIG 1 8.430 -0.272 -0.811 0.00 0.00 +0.103 C BRANCH 40 48 ATOM 47 C LIG 1 7.862 -2.163 1.630 0.00 0.00 +0.009 C ATOM 48 C LIG 1 7.762 -0.633 1.675 0.00 0.00 +0.001 C ATOM 49 C LIG 1 9.061 -0.048 2.243 0.00 0.00 +0.009 C ENDBRANCH 40 48 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 11