REMARK Name = BDB041592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.770 -0.190 -0.336 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -1.016 0.547 0.566 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -1.300 0.998 1.661 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.300 0.749 -0.057 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.390 1.446 0.429 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.521 1.560 -0.394 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.518 0.948 -1.671 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.406 0.223 -2.145 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.296 0.140 -1.309 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.026 -0.523 -1.537 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -5.257 -0.583 0.947 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.904 -0.209 0.865 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -3.118 -0.581 -0.221 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -3.614 -1.328 -1.232 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -4.900 -1.720 -1.182 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -5.734 -1.349 -0.128 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -6.185 -0.142 2.180 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.566 -0.289 3.602 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.817 -0.829 4.110 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.200 -1.173 2.750 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.766 1.275 1.980 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -9.644 2.289 2.633 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -9.192 1.754 1.377 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.934 1.308 1.054 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -7.949 0.907 -0.199 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -9.219 1.068 -0.694 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -9.953 1.585 0.262 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -5.451 -2.484 -2.226 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -5.978 -3.257 -1.826 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.516 -2.919 -3.265 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -4.253 -1.825 -4.299 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -5.340 -1.759 -5.284 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -6.169 -1.736 -6.097 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 1.397 -0.404 -3.513 0.00 0.00 +0.418 C ATOM 35 F LIG 1 1.082 -1.729 -3.480 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.591 -0.319 -4.160 0.00 0.00 -0.166 F ATOM 37 F LIG 1 0.480 0.174 -4.336 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 3.735 2.326 0.096 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 4.583 1.520 0.982 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 5.432 0.544 0.268 0.00 0.00 +0.089 C ATOM 41 C LIG 1 6.627 1.355 -0.223 0.00 0.00 +0.018 C ATOM 42 C LIG 1 6.864 2.340 0.922 0.00 0.00 +0.021 C ATOM 43 C LIG 1 5.554 2.357 1.709 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 7.872 0.574 -0.670 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 N LIG 1 8.464 -0.286 0.361 0.00 0.00 -0.298 NA ATOM 46 C LIG 1 9.943 -0.267 0.284 0.00 0.00 +0.112 C ATOM 47 C LIG 1 10.563 -1.474 0.997 0.00 0.00 +0.175 C ATOM 48 O LIG 1 10.221 -2.716 0.371 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 8.960 -2.676 -0.305 0.00 0.00 +0.175 C ATOM 50 C LIG 1 7.968 -1.681 0.318 0.00 0.00 +0.112 C ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 13