REMARK Name = BDB036163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.085 -1.485 0.862 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.884 -2.184 0.456 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.077 -1.047 1.125 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.688 0.129 0.226 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.519 -0.251 -0.636 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.657 -0.670 0.198 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.296 -1.824 1.040 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.120 -1.494 1.961 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.368 -0.829 1.938 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.234 -2.400 0.101 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -4.280 -2.212 1.108 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -4.458 -2.759 2.334 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -5.582 -3.471 2.496 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -6.503 -3.715 1.545 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -6.319 -3.177 0.318 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -5.134 -1.942 -1.191 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.381 0.489 -0.818 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.788 -0.632 -1.416 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -3.820 -0.443 -2.414 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.407 0.844 -2.761 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.967 1.941 -2.118 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.561 3.174 -2.447 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.949 1.779 -1.150 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.770 0.198 -0.237 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.455 0.403 0.186 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.113 0.577 1.353 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.867 0.226 0.753 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.789 -0.934 1.744 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.980 1.573 1.473 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.647 1.379 -2.234 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.164 0.062 -1.645 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.851 -0.992 -0.606 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 3.492 0.220 -1.327 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.761 -0.208 -2.094 0.00 0.00 +0.005 C ATOM 35 C LIG 1 6.030 -0.003 -1.267 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.261 1.489 -0.897 0.00 0.00 -0.022 C ATOM 37 C LIG 1 7.023 1.619 0.447 0.00 0.00 +0.021 C ATOM 38 C LIG 1 8.539 1.563 0.156 0.00 0.00 +0.087 C ATOM 39 C LIG 1 8.576 1.891 -1.324 0.00 0.00 +0.140 C ATOM 40 O LIG 1 9.606 2.033 -1.975 0.00 0.00 -0.297 OA ATOM 41 C LIG 1 7.212 2.160 -1.900 0.00 0.00 +0.081 C ATOM 42 C LIG 1 4.917 2.257 -0.853 0.00 0.00 +0.007 C ATOM 43 C LIG 1 3.781 1.374 -0.346 0.00 0.00 +0.005 C BRANCH 38 44 ATOM 44 C LIG 1 9.264 0.267 0.577 0.00 0.00 +0.070 C ATOM 45 C LIG 1 10.708 0.195 0.060 0.00 0.00 +0.042 C ATOM 46 C LIG 1 9.295 0.159 2.111 0.00 0.00 +0.042 C BRANCH 44 47 ATOM 47 O LIG 1 8.558 -0.875 0.091 0.00 0.00 -0.388 OA ATOM 48 H LIG 1 9.087 -1.666 0.295 0.00 0.00 +0.210 HD ENDBRANCH 44 47 ENDBRANCH 38 44 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 10