REMARK Name = BDB033253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.192 -2.104 1.752 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.504 -2.817 0.676 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.070 -2.303 0.493 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.452 -1.642 1.780 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.959 -1.310 1.790 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.615 -0.026 1.200 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.298 -0.103 1.817 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.046 -2.390 3.013 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.580 -2.365 3.060 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.448 1.097 1.438 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.076 1.741 0.375 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -3.786 2.880 0.700 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -3.929 3.357 1.951 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.311 2.646 2.901 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.569 1.547 2.710 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -2.985 1.444 -0.960 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.100 0.136 -1.361 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -4.201 -0.690 -1.096 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -4.211 -2.017 -1.541 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -3.148 -2.489 -2.298 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -3.159 -3.754 -2.733 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.077 -1.665 -2.620 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -2.054 -0.349 -2.155 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.370 -0.247 -0.316 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.231 0.717 -0.860 0.00 0.00 -0.287 N ATOM 26 C LIG 1 -7.466 1.060 -0.131 0.00 0.00 +0.099 C ATOM 27 C LIG 1 -7.363 1.243 1.383 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -8.565 0.051 -0.525 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -8.585 -0.257 -1.937 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 -7.901 0.717 -2.731 0.00 0.00 +0.182 C ATOM 31 C LIG 1 -6.402 0.830 -2.332 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -5.826 2.140 -2.862 0.00 0.00 +0.030 C ATOM 33 O LIG 1 -5.519 -0.786 0.777 0.00 0.00 -0.270 OA ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.645 -2.337 1.744 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 4.898 1.313 -0.189 0.00 0.00 +0.103 C ATOM 36 C LIG 1 3.788 0.360 -0.662 0.00 0.00 +0.180 C ATOM 37 O LIG 1 4.065 -0.992 -0.258 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 4.418 -1.145 1.129 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.252 0.133 1.964 0.00 0.00 +0.034 C ATOM 40 C LIG 1 5.003 1.306 1.340 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 6.207 0.830 -0.743 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 6.112 -0.156 -0.993 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 6.741 1.674 -2.092 0.00 0.00 +0.097 S ATOM 44 O LIG 1 5.904 1.252 -3.188 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 6.880 3.059 -1.721 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 8.256 0.995 -2.266 0.00 0.00 -0.170 NA ATOM 47 C LIG 1 8.364 -0.399 -2.709 0.00 0.00 +0.132 C BRANCH 46 49 ATOM 48 C LIG 1 9.320 1.038 -0.006 0.00 0.00 +0.022 C ATOM 49 C LIG 1 9.379 1.496 -1.450 0.00 0.00 +0.107 C ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 10