REMARK Name = BDB023717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.292 1.103 -0.507 0.00 0.00 +0.134 C ATOM 2 C LIG 1 0.959 1.373 -2.007 0.00 0.00 +0.265 C ATOM 3 O LIG 1 1.252 2.381 -2.636 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 0.224 0.307 -2.517 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 0.159 -0.588 -1.567 0.00 0.00 +0.109 C ATOM 6 N LIG 1 0.841 -0.287 -0.410 0.00 0.00 -0.316 N ATOM 7 H LIG 1 0.394 -0.593 0.459 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 0.375 1.994 0.338 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -0.693 -1.854 -1.659 0.00 0.00 +0.139 C ATOM 10 N LIG 1 -2.008 -1.525 -1.112 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -2.216 -1.414 0.246 0.00 0.00 +0.224 C ATOM 12 O LIG 1 -1.269 -1.500 1.037 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -3.001 -1.423 -2.172 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.215 -1.523 -3.482 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -0.970 -2.313 -3.084 0.00 0.00 +0.062 C BRANCH 14 16 ATOM 16 O LIG 1 -2.937 -2.224 -4.484 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -3.558 -1.596 -4.890 0.00 0.00 +0.210 HD ENDBRANCH 14 16 BRANCH 11 18 ATOM 18 C LIG 1 -3.646 -1.101 0.737 0.00 0.00 +0.111 C BRANCH 18 19 ATOM 19 C LIG 1 -3.740 0.386 0.947 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -4.559 1.293 0.302 0.00 0.00 +0.112 A ATOM 21 N LIG 1 -4.265 2.518 0.827 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -4.858 3.784 0.469 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -3.308 2.479 1.770 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 -2.999 1.184 1.852 0.00 0.00 +0.138 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 C LIG 1 -3.979 -1.915 2.019 0.00 0.00 -0.001 C ATOM 26 C LIG 1 -3.899 -3.425 1.748 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -5.380 -1.591 2.555 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 11 18 ENDBRANCH 5 9 BRANCH 1 31 ATOM 28 C LIG 1 5.580 1.251 0.316 0.00 0.00 -0.010 A ATOM 29 C LIG 1 4.688 2.013 1.077 0.00 0.00 +0.009 A ATOM 30 C LIG 1 3.311 1.973 0.822 0.00 0.00 +0.007 A ATOM 31 C LIG 1 2.785 1.172 -0.204 0.00 0.00 -0.016 A ATOM 32 C LIG 1 3.694 0.405 -0.960 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.069 0.444 -0.704 0.00 0.00 +0.009 A BRANCH 28 36 ATOM 34 C LIG 1 7.532 -1.174 1.176 0.00 0.00 +0.067 C ATOM 35 C LIG 1 7.882 0.253 0.943 0.00 0.00 +0.053 A ATOM 36 C LIG 1 7.016 1.278 0.586 0.00 0.00 +0.042 A ATOM 37 S LIG 1 7.894 2.751 0.449 0.00 0.00 -0.075 S ATOM 38 C LIG 1 9.330 1.919 0.863 0.00 0.00 +0.156 A ATOM 39 N LIG 1 9.209 0.632 1.098 0.00 0.00 -0.252 NA ENDBRANCH 28 36 ENDBRANCH 1 31 TORSDOF 7