REMARK Name = BDB038097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.412 3.016 -0.080 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.121 3.564 0.310 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.977 2.467 0.294 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.613 1.142 0.849 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.728 1.179 1.461 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.812 1.737 0.510 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.650 4.200 -1.038 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.411 5.543 -1.289 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.636 6.644 -1.783 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.122 5.972 -1.096 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.120 5.168 -0.688 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.414 3.877 -0.471 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.652 3.384 -0.642 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.958 3.681 -1.232 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.649 4.359 -0.926 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.180 -0.665 -0.365 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.305 -1.857 -0.673 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.797 -2.986 -0.613 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.976 -1.620 -1.015 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.129 -2.763 -1.321 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.434 -0.303 -1.074 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.262 0.789 -0.794 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.754 2.099 -0.850 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.410 2.349 -1.160 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.599 1.252 -1.458 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.098 -0.056 -1.411 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.661 0.571 -0.436 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.484 -0.972 -0.024 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.382 0.091 0.273 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 15.125 -2.495 0.817 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.931 -1.798 0.420 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.091 -2.332 0.207 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.763 -0.450 0.648 0.00 0.00 +0.250 C ATOM 34 O LIG 1 14.643 0.281 1.097 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.610 0.593 1.776 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -2.827 -0.089 1.114 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -3.790 0.861 0.391 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -5.058 0.109 -0.035 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -4.743 -1.196 -0.647 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -3.343 -1.423 -1.013 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -2.419 -1.262 0.196 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -5.611 -2.256 -0.356 0.00 0.00 +0.073 A ATOM 43 C LIG 1 -7.026 -2.116 -0.427 0.00 0.00 +0.153 A ATOM 44 C LIG 1 -7.898 -3.149 -0.020 0.00 0.00 +0.080 A ATOM 45 C LIG 1 -7.355 -4.380 0.367 0.00 0.00 +0.017 A ATOM 46 C LIG 1 -5.978 -4.569 0.374 0.00 0.00 +0.003 A ATOM 47 C LIG 1 -5.125 -3.519 0.024 0.00 0.00 +0.027 A BRANCH 44 48 ATOM 48 C LIG 1 -9.389 -3.030 0.030 0.00 0.00 +0.248 C ATOM 49 N LIG 1 -9.926 -1.770 -0.087 0.00 0.00 -0.300 N ATOM 50 H LIG 1 -9.291 -1.019 -0.347 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -10.091 -4.024 0.193 0.00 0.00 -0.270 OA BRANCH 49 52 ATOM 52 C LIG 1 -11.360 -1.544 -0.178 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -11.586 -0.158 -0.791 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.290 0.111 -1.955 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -11.988 0.837 0.068 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -12.063 1.758 -0.342 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -11.908 0.819 1.437 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -11.979 1.860 2.084 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -11.647 -0.517 2.086 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.063 -1.661 1.174 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 44 48 BRANCH 43 61 ATOM 61 O LIG 1 -7.569 -0.939 -0.912 0.00 0.00 -0.492 OA ATOM 62 C LIG 1 -7.518 -0.938 -2.345 0.00 0.00 +0.277 C ENDBRANCH 43 61 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12