REMARK Name = BDB009867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.113 0.926 -0.947 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.683 -0.004 0.070 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.009 0.447 0.745 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.012 1.960 0.962 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.765 2.715 -0.350 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.756 4.228 -0.037 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.387 2.299 -0.879 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.403 3.151 -1.286 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.850 -1.429 -0.466 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.377 -2.522 0.282 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.530 -3.828 -0.189 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.160 -4.054 -1.409 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.348 -5.663 -1.988 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.644 -2.986 -2.160 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.495 -1.680 -1.688 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.271 -0.283 2.063 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.423 -0.139 3.172 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.674 -0.848 4.348 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.609 -0.669 5.686 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.769 -1.704 4.443 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.622 -1.851 3.352 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.376 -1.146 2.171 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.185 0.506 -1.570 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.143 0.465 -3.090 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.054 0.852 -3.929 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.188 1.697 -3.965 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.410 1.244 -1.009 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.858 0.202 -0.884 0.00 0.00 -0.026 S ATOM 29 O LIG 1 3.970 -0.525 -2.134 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.962 1.038 -0.452 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 3.487 -0.990 0.460 0.00 0.00 +0.130 C BRANCH 31 33 ATOM 32 C LIG 1 3.215 0.732 2.361 0.00 0.00 +0.006 C ATOM 33 C LIG 1 3.958 -0.490 1.839 0.00 0.00 +0.023 C ENDBRANCH 31 33 BRANCH 31 34 ATOM 34 C LIG 1 4.120 -2.354 0.101 0.00 0.00 +0.023 C ATOM 35 C LIG 1 3.773 -3.481 1.064 0.00 0.00 +0.006 C ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.782 2.433 -1.480 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -4.205 2.757 -1.121 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.863 2.223 -0.247 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.737 3.720 -1.891 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.656 3.825 -1.564 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12