REMARK Name = BDB038249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.064 0.561 -1.480 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.804 0.377 -0.228 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.981 0.896 0.953 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.396 0.224 0.975 0.00 0.00 -0.026 C ATOM 5 C LIG 1 1.239 0.609 2.219 0.00 0.00 +0.011 C ATOM 6 C LIG 1 1.490 -0.889 2.524 0.00 0.00 +0.004 C ATOM 7 C LIG 1 0.399 -1.243 1.485 0.00 0.00 +0.011 C ATOM 8 C LIG 1 1.122 0.475 -0.351 0.00 0.00 +0.026 C ATOM 9 C LIG 1 0.280 -0.023 -1.527 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -3.909 0.068 -3.650 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -3.305 -0.170 -4.876 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 -4.186 -0.495 -6.316 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 -1.934 -0.159 -4.884 0.00 0.00 +0.137 A ATOM 14 N LIG 1 -1.185 0.064 -3.788 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 -1.823 0.295 -2.629 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -3.166 0.306 -2.547 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 -5.329 0.088 -3.578 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -5.712 -0.637 -4.175 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 -10.624 0.005 -0.533 0.00 0.00 +0.186 A ATOM 20 C LIG 1 -10.232 0.918 0.602 0.00 0.00 +0.294 A ATOM 21 O LIG 1 -11.102 1.221 1.422 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 -8.907 1.363 0.677 0.00 0.00 -0.303 N ATOM 23 C LIG 1 -7.975 1.084 -0.382 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -8.370 0.244 -1.433 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.477 -0.078 -2.474 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -6.169 0.418 -2.498 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -5.803 1.300 -1.485 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -6.685 1.624 -0.442 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -9.720 -0.305 -1.473 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 -8.510 2.191 1.839 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -9.110 3.596 1.766 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -8.808 1.523 3.190 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 -11.930 -0.444 -0.495 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 -12.383 -1.338 -1.502 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 -15.711 -1.572 0.328 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -14.326 -1.390 -0.018 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -13.760 -0.743 0.527 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 -13.844 -1.723 -1.265 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -14.507 -2.305 -2.120 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 C LIG 1 2.874 -1.473 2.216 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 N LIG 1 3.780 -1.407 3.377 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 4.982 -2.248 3.158 0.00 0.00 +0.103 C ATOM 43 C LIG 1 5.987 -1.712 2.110 0.00 0.00 +0.120 C ATOM 44 N LIG 1 6.375 -0.307 2.396 0.00 0.00 -0.327 N ATOM 45 C LIG 1 5.219 0.580 2.656 0.00 0.00 +0.120 C ATOM 46 C LIG 1 4.253 -0.042 3.693 0.00 0.00 +0.103 C BRANCH 44 47 ATOM 47 C LIG 1 7.435 0.187 1.615 0.00 0.00 +0.031 A ATOM 48 C LIG 1 8.640 -0.539 1.534 0.00 0.00 +0.037 A ATOM 49 C LIG 1 9.674 -0.039 0.764 0.00 0.00 +0.051 A ATOM 50 C LIG 1 10.997 -0.591 0.486 0.00 0.00 +0.255 C ATOM 51 N LIG 1 11.642 0.316 -0.313 0.00 0.00 -0.222 N ATOM 52 C LIG 1 10.828 1.370 -0.628 0.00 0.00 +0.254 C ATOM 53 O LIG 1 11.040 2.310 -1.370 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 11.399 -1.660 0.902 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 9.572 1.156 0.087 0.00 0.00 +0.050 A ATOM 56 C LIG 1 8.428 1.918 0.143 0.00 0.00 +0.015 A ATOM 57 C LIG 1 7.366 1.425 0.918 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 12.930 0.044 -0.928 0.00 0.00 +0.171 C ATOM 59 C LIG 1 12.712 -0.439 -2.366 0.00 0.00 +0.240 C ATOM 60 O LIG 1 11.667 -0.947 -2.768 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 13.803 -0.336 -3.200 0.00 0.00 -0.255 N ATOM 62 H LIG 1 13.670 -0.670 -4.145 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 15.008 0.269 -2.942 0.00 0.00 +0.219 C ATOM 64 O LIG 1 15.886 0.320 -3.798 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 15.214 0.801 -1.543 0.00 0.00 +0.098 C ATOM 66 C LIG 1 13.896 1.226 -0.912 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11