REMARK Name = BDB005038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.518 -1.433 -0.234 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.181 -1.449 -0.666 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.746 -2.386 -0.176 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.325 -3.318 0.777 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.996 -3.314 1.220 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.906 -2.378 0.720 0.00 0.00 +0.023 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.366 -0.437 -0.757 0.00 0.00 -0.294 N ATOM 8 H LIG 1 2.225 -0.306 -1.754 0.00 0.00 +0.154 HD BRANCH 7 14 ATOM 9 C LIG 1 7.775 1.707 1.087 0.00 0.00 +0.121 A ATOM 10 C LIG 1 6.605 1.237 1.698 0.00 0.00 +0.063 A ATOM 11 C LIG 1 5.539 0.816 0.886 0.00 0.00 +0.044 A ATOM 12 C LIG 1 5.613 0.858 -0.503 0.00 0.00 +0.081 A ATOM 13 N LIG 1 4.485 0.417 -1.170 0.00 0.00 -0.225 NA ATOM 14 C LIG 1 3.571 0.002 -0.320 0.00 0.00 +0.163 A ATOM 15 C LIG 1 6.795 1.337 -1.102 0.00 0.00 +0.032 A ATOM 16 S LIG 1 4.000 0.205 1.339 0.00 0.00 -0.052 S ATOM 17 C LIG 1 7.867 1.756 -0.301 0.00 0.00 +0.048 A BRANCH 9 19 ATOM 18 C LIG 1 9.970 2.568 1.414 0.00 0.00 +0.277 C ATOM 19 O LIG 1 8.751 2.090 1.968 0.00 0.00 -0.495 OA ENDBRANCH 9 19 ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 3 20 ATOM 20 C LIG 1 -2.179 -2.361 -0.659 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 N LIG 1 -2.830 -1.172 -0.121 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -2.723 -1.130 0.888 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.194 -1.033 -0.453 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -4.915 0.080 0.030 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -6.275 0.154 -0.327 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -7.018 1.251 0.161 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -6.421 2.242 0.965 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -5.077 2.168 1.294 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -6.828 -0.800 -1.110 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -6.042 -1.795 -1.537 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -4.330 1.096 0.828 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -4.753 -1.958 -1.247 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -8.474 1.450 -0.129 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -9.098 2.398 0.336 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -9.108 0.548 -0.931 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -10.090 0.671 -1.127 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -8.608 -0.248 -1.316 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7