REMARK Name = BDB039049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.831 2.014 -0.145 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.001 0.961 -0.485 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.575 1.125 -0.224 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.761 -0.137 -0.351 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.338 -1.360 -0.762 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.562 -2.523 -0.856 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.192 -2.513 -0.577 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.625 -1.293 -0.191 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -0.664 -0.910 0.148 0.00 0.00 -0.319 N ATOM 10 C LIG 1 -0.628 0.436 0.472 0.00 0.00 +0.142 A ATOM 11 N LIG 1 0.589 0.917 0.316 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 4.819 -1.427 -1.045 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.377 -0.131 -0.076 0.00 0.00 +0.095 A ATOM 14 C LIG 1 5.380 -0.066 -1.447 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.467 2.998 0.487 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.754 1.260 0.901 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -2.367 2.129 -0.010 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -3.439 2.933 0.389 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -3.896 2.886 1.711 0.00 0.00 +0.059 A ATOM 20 C LIG 1 -3.264 2.041 2.632 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -2.191 1.239 2.230 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 C LIG 1 -5.029 3.717 2.184 0.00 0.00 +0.337 C ATOM 23 O LIG 1 -5.487 3.721 3.311 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 -5.543 4.497 1.217 0.00 0.00 -0.477 OA ATOM 25 H LIG 1 -6.262 4.989 1.667 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.995 2.905 -0.250 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.107 1.840 -0.590 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.817 -1.816 0.129 0.00 0.00 +0.108 C ATOM 29 C LIG 1 -2.208 -2.263 1.541 0.00 0.00 +0.033 C BRANCH 28 30 ATOM 30 C LIG 1 -3.005 -1.271 -0.676 0.00 0.00 +0.168 C BRANCH 30 31 ATOM 31 N LIG 1 -3.968 -2.304 -1.022 0.00 0.00 -0.268 N ATOM 32 N LIG 1 -3.606 -3.299 -1.854 0.00 0.00 -0.178 NA ATOM 33 C LIG 1 -4.716 -4.040 -1.955 0.00 0.00 +0.154 A ATOM 34 C LIG 1 -5.773 -3.521 -1.189 0.00 0.00 +0.078 A ATOM 35 CL LIG 1 -7.329 -4.163 -1.048 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -5.261 -2.394 -0.594 0.00 0.00 +0.128 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7