REMARK Name = BDB022130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.596 1.443 0.877 0.00 0.00 +0.080 A ATOM 2 C LIG 1 1.250 0.565 0.016 0.00 0.00 +0.086 A ATOM 3 N LIG 1 2.551 0.422 0.510 0.00 0.00 -0.199 N ATOM 4 N LIG 1 2.752 1.233 1.594 0.00 0.00 -0.171 NA ATOM 5 C LIG 1 1.592 1.852 1.781 0.00 0.00 +0.148 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.612 -0.453 0.052 0.00 0.00 +0.252 A ATOM 7 N LIG 1 4.817 -0.347 0.653 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 5.803 -1.164 0.238 0.00 0.00 +0.083 A ATOM 9 C LIG 1 5.614 -2.103 -0.753 0.00 0.00 +0.049 A ATOM 10 C LIG 1 4.355 -2.156 -1.297 0.00 0.00 +0.117 A ATOM 11 N LIG 1 3.342 -1.362 -0.912 0.00 0.00 -0.219 NA BRANCH 8 12 ATOM 12 C LIG 1 7.099 -1.014 0.919 0.00 0.00 +0.038 A ATOM 13 S LIG 1 7.571 0.509 1.569 0.00 0.00 -0.095 S ATOM 14 C LIG 1 9.068 -0.101 2.120 0.00 0.00 +0.046 A ATOM 15 C LIG 1 9.223 -1.434 1.823 0.00 0.00 +0.008 A ATOM 16 C LIG 1 8.091 -1.959 1.131 0.00 0.00 +0.017 A ENDBRANCH 8 12 ENDBRANCH 3 6 BRANCH 1 19 ATOM 17 N LIG 1 -1.709 0.985 0.481 0.00 0.00 -0.310 N ATOM 18 H LIG 1 -1.420 0.019 0.554 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.773 1.926 0.859 0.00 0.00 +0.247 C ATOM 20 O LIG 1 -1.069 3.055 1.231 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -3.127 1.278 0.599 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 C LIG 1 -3.986 0.254 -0.165 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 -5.435 0.532 -0.136 0.00 0.00 -0.301 NA BRANCH 23 25 ATOM 24 C LIG 1 -6.426 1.803 1.709 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -5.995 0.426 1.222 0.00 0.00 +0.081 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -6.139 -0.335 -1.095 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -7.551 0.162 -1.396 0.00 0.00 +0.020 C ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 2 28 ATOM 28 C LIG 1 0.795 -0.059 -1.253 0.00 0.00 +0.215 C BRANCH 28 29 ATOM 29 O LIG 1 1.506 0.602 -2.292 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 1.238 0.027 -3.562 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 10