REMARK Name = BDB037976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.319 0.786 -0.827 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.756 -0.492 -0.285 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.651 -1.086 0.598 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.776 -0.909 0.031 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.714 -0.483 -1.442 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.098 0.799 -1.638 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.567 2.197 -1.474 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.247 3.356 -2.168 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.425 4.450 -2.776 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.911 3.586 -2.372 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.939 2.757 -1.947 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.310 1.651 -1.280 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.599 1.368 -1.026 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.933 1.903 -1.219 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.493 2.122 -2.037 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.321 -2.037 0.426 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.654 -2.558 1.679 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.254 -3.382 2.373 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.386 -2.076 1.996 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.734 -2.588 3.191 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.734 -1.087 1.204 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.380 -0.591 0.066 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.766 0.396 -0.724 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.492 0.890 -0.417 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.864 0.399 0.729 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.471 -0.579 1.528 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.695 -1.103 -0.309 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.562 -2.587 0.152 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.262 -2.184 -1.015 0.00 0.00 +0.324 C BRANCH 29 32 ATOM 30 N LIG 1 13.367 -0.488 0.348 0.00 0.00 -0.313 N ATOM 31 H LIG 1 13.200 -1.156 1.095 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 12.911 -0.803 -0.914 0.00 0.00 +0.251 C ATOM 33 O LIG 1 13.030 -0.064 -1.887 0.00 0.00 -0.272 OA BRANCH 30 35 ATOM 34 C LIG 1 15.512 0.700 0.322 0.00 0.00 +0.024 C ATOM 35 C LIG 1 14.031 0.760 0.647 0.00 0.00 +0.101 C ENDBRANCH 30 35 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.580 0.087 0.906 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -2.930 0.380 0.395 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -3.530 1.504 1.153 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -4.949 1.865 0.657 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -5.845 0.689 0.719 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -5.271 -0.480 0.005 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -3.836 -0.786 0.500 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -7.216 0.883 0.472 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -8.123 -0.146 0.796 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -9.468 0.047 0.546 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -10.605 -0.846 0.752 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -11.722 -0.159 0.356 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -11.398 1.072 -0.147 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -12.119 1.909 -0.654 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -10.523 -1.978 1.190 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.951 1.217 0.003 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -9.114 2.262 -0.315 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.744 2.086 -0.069 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -13.033 -0.781 0.262 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -13.281 -1.220 -1.185 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.387 -1.431 -2.002 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.599 -1.442 -1.521 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.767 -1.756 -2.467 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -15.716 -1.186 -0.766 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -16.841 -1.411 -1.203 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -15.485 -0.687 0.642 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -14.184 0.096 0.747 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 11