REMARK Name = BDB056650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.374 0.567 -0.674 0.00 0.00 -0.290 N ATOM 2 C LIG 1 0.803 -0.191 -0.185 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.162 0.576 -0.215 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.069 1.859 -1.040 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.896 2.743 -0.584 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.858 3.957 -1.545 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.415 1.963 -0.740 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.467 2.580 -0.918 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.608 -0.812 1.201 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.043 -0.132 2.243 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.169 -0.710 3.509 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.364 -1.971 3.752 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.208 -2.682 5.311 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.026 -2.659 2.740 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.151 -2.081 1.474 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.318 -0.302 -0.695 0.00 0.00 -0.041 A ATOM 17 C LIG 1 4.340 -0.658 0.201 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.394 -1.472 -0.215 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 6.632 -1.901 0.900 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.449 -1.943 -1.524 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.442 -1.599 -2.423 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.383 -0.786 -2.012 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.639 -0.155 -1.068 0.00 0.00 +0.079 C BRANCH 23 25 ATOM 24 C LIG 1 -1.136 -2.731 -1.336 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -1.430 -1.384 -1.984 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.605 -0.338 0.129 0.00 0.00 +0.056 C BRANCH 26 27 ATOM 27 C LIG 1 -4.101 -0.605 -0.180 0.00 0.00 +0.062 C ATOM 28 C LIG 1 -4.415 -2.082 -0.428 0.00 0.00 +0.041 C ATOM 29 C LIG 1 -4.950 -0.118 1.006 0.00 0.00 +0.041 C BRANCH 27 30 ATOM 30 O LIG 1 -4.498 0.127 -1.337 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -5.465 0.068 -1.422 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 1.072 3.239 0.865 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -0.056 4.113 1.348 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -0.147 5.320 1.198 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.008 3.418 1.996 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -1.722 4.076 2.138 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10