REMARK Name = BDB041901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.707 -0.996 1.322 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.148 -0.078 0.168 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.666 -0.245 -0.119 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.369 0.750 -0.330 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.157 -1.561 -0.240 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.417 -2.576 0.384 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.679 -3.942 0.521 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.526 -4.609 0.812 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.702 -3.658 1.253 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.220 -2.369 1.046 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.084 -1.379 0.772 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.288 -1.251 0.520 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.214 -1.117 1.568 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.731 -1.131 2.887 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.633 -1.268 3.148 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.537 -1.390 2.097 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.063 -1.463 -0.368 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.013 -0.183 -1.114 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.792 -0.226 -0.498 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.329 0.629 -0.220 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.599 -1.172 -1.537 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.934 2.273 -1.422 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.656 1.168 -1.158 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.162 1.141 -0.896 0.00 0.00 +0.089 C ATOM 25 C LIG 1 6.877 1.138 -2.261 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 6.627 2.291 -0.086 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 7.927 2.138 0.565 0.00 0.00 +0.070 C ATOM 28 C LIG 1 8.751 0.883 0.583 0.00 0.00 +0.184 C ATOM 29 O LIG 1 9.932 1.649 0.181 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 9.103 2.832 -0.056 0.00 0.00 +0.184 C ATOM 31 C LIG 1 7.385 2.666 1.866 0.00 0.00 +0.042 C ATOM 32 C LIG 1 6.016 2.244 1.284 0.00 0.00 +0.087 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -5.907 -4.655 0.595 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -7.092 -4.019 0.994 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -8.277 -4.752 1.095 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -8.280 -6.119 0.819 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.098 -6.763 0.457 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.909 -6.037 0.355 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -2.885 1.345 0.424 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -3.701 1.893 0.675 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -1.864 2.006 -0.240 0.00 0.00 +0.265 C ATOM 42 O LIG 1 -1.042 1.404 -0.922 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -1.858 3.479 -0.089 0.00 0.00 +0.147 A ATOM 44 N LIG 1 -1.009 4.249 -0.797 0.00 0.00 -0.160 NA ATOM 45 N LIG 1 -1.291 5.526 -0.432 0.00 0.00 -0.178 N ATOM 46 C LIG 1 -2.277 5.588 0.522 0.00 0.00 +0.118 A ATOM 47 C LIG 1 -2.664 4.292 0.759 0.00 0.00 +0.054 A BRANCH 45 48 ATOM 48 C LIG 1 -0.579 6.667 -1.026 0.00 0.00 +0.506 C ATOM 49 F LIG 1 0.726 6.704 -0.645 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -0.610 6.640 -2.382 0.00 0.00 -0.149 F ATOM 51 F LIG 1 -1.130 7.855 -0.648 0.00 0.00 -0.149 F ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 52 ATOM 52 C LIG 1 -6.286 -1.751 -1.152 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.908 -1.458 -2.603 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11