REMARK Name = BDB013030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.995 0.078 0.220 0.00 0.00 +0.046 A ATOM 2 C LIG 1 1.003 0.513 1.142 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -0.306 0.452 0.732 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -1.036 0.983 1.754 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -0.241 1.291 2.754 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -0.694 -0.038 -0.518 0.00 0.00 +0.203 A ATOM 7 N LIG 1 0.217 -0.426 -1.370 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 1.049 0.997 2.367 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 1.539 -0.368 -0.972 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.140 0.066 0.985 0.00 0.00 +0.176 A ATOM 11 N LIG 1 5.723 0.595 -0.193 0.00 0.00 -0.236 NA ATOM 12 C LIG 1 4.384 0.579 -0.398 0.00 0.00 +0.121 A ATOM 13 C LIG 1 3.446 0.062 0.502 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.939 -0.445 1.712 0.00 0.00 +0.013 A ATOM 15 C LIG 1 5.309 -0.448 1.966 0.00 0.00 +0.048 A BRANCH 10 17 ATOM 16 C LIG 1 8.493 1.383 0.163 0.00 0.00 +0.202 C ATOM 17 S LIG 1 7.899 0.113 1.247 0.00 0.00 +0.011 S ATOM 18 O LIG 1 8.116 0.569 2.610 0.00 0.00 -0.168 OA ATOM 19 O LIG 1 8.436 -1.159 0.798 0.00 0.00 -0.168 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 N LIG 1 -2.023 -0.096 -0.873 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.066 -0.250 -1.881 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.884 -1.094 -0.242 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 -4.228 -1.093 -0.918 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -5.155 -0.075 -0.718 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -5.055 1.166 0.087 0.00 0.00 +0.080 C ATOM 26 C LIG 1 -6.520 1.604 0.053 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -7.164 1.008 -1.095 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.373 -0.075 -1.383 0.00 0.00 +0.124 A ATOM 29 C LIG 1 -6.726 -1.069 -2.271 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -5.817 -2.104 -2.485 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -4.580 -2.116 -1.817 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 5