REMARK Name = BDB009561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.018 -0.741 1.049 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.983 -0.566 -0.032 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.135 0.949 -0.406 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.122 1.849 0.855 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.292 1.044 2.149 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.148 0.032 2.211 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.570 -0.066 3.205 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.925 -1.517 -1.223 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.236 -1.215 -2.408 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.242 -2.101 -3.489 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.946 -3.299 -3.402 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.950 -4.387 -4.734 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.645 -3.618 -2.243 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.637 -2.732 -1.163 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.376 1.245 -1.246 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.669 0.933 -0.795 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.781 1.214 -1.591 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.357 0.819 -1.022 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.628 1.813 -2.838 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.352 2.137 -3.293 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.235 1.858 -2.502 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.299 -1.492 0.922 0.00 0.00 +0.090 C BRANCH 22 24 ATOM 23 C LIG 1 2.313 -3.823 1.183 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.109 -3.008 0.721 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.313 -0.867 -0.086 0.00 0.00 +0.107 C BRANCH 25 26 ATOM 26 N LIG 1 2.389 0.608 -0.078 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 3.116 1.101 -1.268 0.00 0.00 +0.112 C ATOM 28 C LIG 1 3.589 2.548 -1.076 0.00 0.00 +0.175 C ATOM 29 O LIG 1 4.551 2.683 -0.023 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 4.433 1.666 0.980 0.00 0.00 +0.175 C ATOM 31 C LIG 1 2.994 1.153 1.161 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -1.261 1.976 3.367 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -1.740 1.266 4.604 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -2.459 0.281 4.653 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.340 1.882 5.733 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -1.693 1.315 6.450 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9