REMARK Name = BDB061343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.104 -0.353 -0.049 0.00 0.00 +0.035 A ATOM 2 C LIG 1 5.025 -0.749 1.294 0.00 0.00 +0.027 A ATOM 3 C LIG 1 4.005 -0.244 2.087 0.00 0.00 -0.038 A ATOM 4 C LIG 1 3.707 -0.568 3.518 0.00 0.00 +0.040 C ATOM 5 C LIG 1 2.764 0.582 3.906 0.00 0.00 +0.067 C ATOM 6 C LIG 1 2.046 1.004 2.615 0.00 0.00 +0.216 C ATOM 7 C LIG 1 0.702 0.342 2.444 0.00 0.00 +0.273 C ATOM 8 O LIG 1 0.454 -0.854 2.481 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -0.192 1.346 2.275 0.00 0.00 -0.195 N ATOM 10 C LIG 1 0.414 2.547 2.370 0.00 0.00 +0.411 C ATOM 11 O LIG 1 -0.131 3.636 2.280 0.00 0.00 -0.226 OA ATOM 12 O LIG 1 1.744 2.397 2.630 0.00 0.00 -0.429 OA ATOM 13 C LIG 1 3.055 0.639 1.565 0.00 0.00 +0.008 A ATOM 14 C LIG 1 3.115 1.037 0.239 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.150 0.541 -0.564 0.00 0.00 +0.024 A ENDROOT BRANCH 1 20 ATOM 16 C LIG 1 8.027 -1.261 -3.888 0.00 0.00 +0.129 C ATOM 17 N LIG 1 7.591 -1.329 -2.515 0.00 0.00 -0.302 N ATOM 18 H LIG 1 8.314 -1.235 -1.817 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 6.380 -0.756 -2.164 0.00 0.00 +0.304 C ATOM 20 N LIG 1 6.169 -0.878 -0.808 0.00 0.00 -0.269 N ATOM 21 H LIG 1 6.769 -1.542 -0.344 0.00 0.00 +0.156 HD ATOM 22 O LIG 1 5.635 -0.240 -2.986 0.00 0.00 -0.253 OA ENDBRANCH 1 20 BRANCH 9 23 ATOM 23 C LIG 1 -1.580 1.161 1.917 0.00 0.00 +0.215 C BRANCH 23 24 ATOM 24 C LIG 1 -1.697 1.131 0.387 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -2.976 1.011 -0.165 0.00 0.00 -0.293 N ATOM 26 C LIG 1 -3.089 0.946 -1.633 0.00 0.00 +0.080 C ATOM 27 C LIG 1 -3.307 -0.492 -2.131 0.00 0.00 +0.027 C ATOM 28 C LIG 1 -4.584 -1.180 -1.646 0.00 0.00 +0.037 C ATOM 29 C LIG 1 -4.522 -1.665 -0.215 0.00 0.00 -0.040 A ATOM 30 C LIG 1 -4.351 -0.768 0.861 0.00 0.00 -0.024 A ATOM 31 C LIG 1 -4.369 -1.266 2.177 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -4.529 -2.628 2.414 0.00 0.00 +0.159 A ATOM 33 C LIG 1 -4.681 -3.509 1.356 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -4.842 -4.819 1.585 0.00 0.00 -0.202 F ATOM 35 F LIG 1 -4.541 -3.075 3.677 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -4.684 -3.038 0.048 0.00 0.00 +0.045 A ATOM 37 C LIG 1 -4.173 0.714 0.625 0.00 0.00 +0.143 C ATOM 38 O LIG 1 -0.687 1.227 -0.317 0.00 0.00 -0.274 OA BRANCH 26 39 ATOM 39 C LIG 1 -4.067 1.994 -2.138 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.883 2.538 -3.540 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -5.123 1.772 -3.201 0.00 0.00 +0.006 C ENDBRANCH 26 39 ENDBRANCH 23 24 ENDBRANCH 9 23 TORSDOF 4