REMARK Name = BDB023715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.204 1.917 -0.809 0.00 0.00 +0.134 C ATOM 2 C LIG 1 2.356 1.945 -2.361 0.00 0.00 +0.265 C ATOM 3 O LIG 1 3.394 2.157 -2.973 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 1.115 1.753 -2.956 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 0.259 1.561 -1.988 0.00 0.00 +0.109 C ATOM 6 N LIG 1 0.787 1.557 -0.716 0.00 0.00 -0.316 N ATOM 7 H LIG 1 0.220 2.060 -0.031 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 2.413 3.322 -0.241 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.245 1.430 -2.256 0.00 0.00 +0.139 C ATOM 10 N LIG 1 -1.992 0.810 -1.146 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -2.207 1.516 0.018 0.00 0.00 +0.224 C ATOM 12 O LIG 1 -1.605 2.588 0.190 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -2.655 -0.400 -1.619 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.789 -0.194 -3.125 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -1.488 0.516 -3.463 0.00 0.00 +0.062 C BRANCH 14 16 ATOM 16 O LIG 1 -2.906 -1.423 -3.818 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -2.894 -1.224 -4.771 0.00 0.00 +0.210 HD ENDBRANCH 14 16 BRANCH 11 18 ATOM 18 C LIG 1 -3.101 0.998 1.163 0.00 0.00 +0.111 C BRANCH 18 19 ATOM 19 C LIG 1 -4.517 0.708 0.742 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -5.345 -0.352 1.064 0.00 0.00 +0.112 A ATOM 21 N LIG 1 -6.532 -0.128 0.430 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -7.706 -0.967 0.454 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -6.550 1.014 -0.277 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 -5.340 1.534 -0.068 0.00 0.00 +0.138 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 C LIG 1 -2.424 -0.042 2.095 0.00 0.00 -0.001 C ATOM 26 C LIG 1 -1.224 0.576 2.827 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -1.982 -1.342 1.427 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 11 18 ENDBRANCH 5 9 BRANCH 1 31 ATOM 28 C LIG 1 4.799 -1.015 1.125 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.411 -1.089 1.280 0.00 0.00 +0.009 A ATOM 30 C LIG 1 2.573 -0.155 0.660 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.097 0.878 -0.136 0.00 0.00 -0.016 A ATOM 32 C LIG 1 4.495 0.944 -0.281 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.333 0.009 0.337 0.00 0.00 +0.009 A BRANCH 28 36 ATOM 34 C LIG 1 6.814 -3.117 -0.268 0.00 0.00 +0.067 C ATOM 35 C LIG 1 6.565 -2.902 1.183 0.00 0.00 +0.053 A ATOM 36 C LIG 1 5.680 -1.997 1.753 0.00 0.00 +0.042 A ATOM 37 S LIG 1 5.737 -2.136 3.466 0.00 0.00 -0.075 S ATOM 38 C LIG 1 6.920 -3.363 3.314 0.00 0.00 +0.156 A ATOM 39 N LIG 1 7.272 -3.681 2.089 0.00 0.00 -0.252 NA ENDBRANCH 28 36 ENDBRANCH 1 31 TORSDOF 7