REMARK Name = BDB018612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.986 1.419 0.643 0.00 0.00 +0.032 C ATOM 2 C LIG 1 3.504 0.608 -0.546 0.00 0.00 +0.105 C ATOM 3 N LIG 1 3.841 -0.751 -0.149 0.00 0.00 -0.303 N ATOM 4 C LIG 1 3.023 -1.833 -0.374 0.00 0.00 +0.152 A ATOM 5 N LIG 1 3.602 -2.911 0.109 0.00 0.00 -0.132 NA ATOM 6 N LIG 1 4.813 -2.534 0.642 0.00 0.00 -0.126 NA ATOM 7 C LIG 1 1.718 -1.744 -1.088 0.00 0.00 +0.184 C ATOM 8 N LIG 1 1.359 -0.341 -1.335 0.00 0.00 -0.288 N ATOM 9 C LIG 1 0.086 0.193 -1.181 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -0.131 1.403 -1.158 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 4.958 -1.233 0.475 0.00 0.00 +0.200 A ATOM 12 C LIG 1 2.467 0.553 -1.680 0.00 0.00 +0.133 C ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -1.074 -0.699 -0.997 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -1.373 -1.701 -1.916 0.00 0.00 +0.135 A ATOM 15 F LIG 1 -0.589 -1.912 -2.983 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.492 -2.507 -1.738 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -3.337 -2.291 -0.647 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -3.079 -1.256 0.265 0.00 0.00 -0.041 A ATOM 19 C LIG 1 -1.931 -0.467 0.087 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 -3.998 -1.009 1.441 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 -5.464 -0.882 1.047 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -5.969 0.377 0.441 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -7.317 0.417 0.091 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -7.872 1.565 -0.489 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -7.069 2.680 -0.721 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -5.720 2.648 -0.373 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -8.160 -0.764 0.338 0.00 0.00 +0.272 A ATOM 28 O LIG 1 -9.351 -0.773 0.048 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 -7.534 -1.844 0.909 0.00 0.00 -0.242 N ATOM 30 H LIG 1 -8.101 -2.667 1.089 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 -5.168 1.501 0.208 0.00 0.00 +0.010 A ATOM 32 N LIG 1 -6.222 -1.919 1.258 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 13 BRANCH 11 33 ATOM 33 C LIG 1 6.105 -0.491 0.897 0.00 0.00 +0.172 A ATOM 34 O LIG 1 6.268 0.857 0.694 0.00 0.00 -0.454 OA ATOM 35 C LIG 1 7.466 1.223 1.234 0.00 0.00 +0.131 A ATOM 36 C LIG 1 8.094 0.125 1.775 0.00 0.00 +0.048 A ATOM 37 C LIG 1 7.224 -0.970 1.561 0.00 0.00 +0.053 A BRANCH 35 38 ATOM 38 C LIG 1 7.830 2.653 1.120 0.00 0.00 +0.230 C BRANCH 38 39 ATOM 39 O LIG 1 8.117 2.917 -0.247 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 7.394 2.518 -0.762 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 11 33 TORSDOF 6