REMARK Name = BDB044962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.318 -0.570 -0.809 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.927 0.028 -0.267 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.784 -1.013 0.522 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.930 -2.382 -0.166 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.910 -2.686 -1.273 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.445 -2.231 -2.650 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.407 -1.942 -1.029 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.498 -2.505 -1.117 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.668 1.239 0.637 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.025 1.117 1.856 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.216 2.225 2.685 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.289 3.466 2.307 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.049 4.832 3.325 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.988 3.607 1.111 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.181 2.498 0.284 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.158 -0.475 0.918 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.493 -0.344 2.276 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.737 0.164 2.650 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.126 0.323 4.319 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.666 0.542 1.684 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.348 0.412 0.333 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.103 -0.092 -0.048 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.458 0.250 -1.352 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 0.919 1.379 -2.216 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.812 2.090 -3.208 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.250 2.843 -2.038 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.452 0.588 -0.244 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 4.134 0.788 -0.821 0.00 0.00 +0.031 S ATOM 29 O LIG 1 4.466 -0.274 -1.742 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 4.370 2.177 -1.147 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 5.018 0.457 0.573 0.00 0.00 -0.195 NA ATOM 32 H LIG 1 5.144 -0.543 0.735 0.00 0.00 +0.148 HD BRANCH 31 34 ATOM 33 C LIG 1 6.030 1.111 2.682 0.00 0.00 +0.022 C ATOM 34 C LIG 1 4.859 1.327 1.740 0.00 0.00 +0.102 C ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -0.601 -4.204 -1.325 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.814 -5.076 -1.501 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.434 -5.254 -2.535 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.207 -5.662 -0.355 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -2.983 -6.202 -0.614 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11