REMARK Name = BDB058992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.629 -2.083 1.375 0.00 0.00 -0.017 A ATOM 2 C LIG 1 0.582 -1.386 1.270 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.592 0.004 1.117 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.615 0.714 1.095 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.843 0.039 1.166 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.833 -1.358 1.316 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -0.025 -3.384 4.000 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.366 -4.176 2.765 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -0.644 -3.544 1.529 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -0.947 -4.344 0.409 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -0.968 -5.736 0.502 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -0.685 -6.339 1.718 0.00 0.00 +0.124 A ATOM 13 F LIG 1 -0.701 -7.675 1.811 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -0.383 -5.579 2.841 0.00 0.00 +0.042 A ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 1.901 0.696 0.990 0.00 0.00 +0.244 C ATOM 16 N LIG 1 1.911 1.825 0.198 0.00 0.00 -0.307 N ATOM 17 H LIG 1 1.112 2.009 -0.395 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.895 0.238 1.540 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 3.144 2.501 -0.131 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 3.667 2.035 -1.465 0.00 0.00 -0.028 A ATOM 21 C LIG 1 3.366 2.740 -2.639 0.00 0.00 +0.025 A ATOM 22 C LIG 1 3.832 2.282 -3.873 0.00 0.00 +0.043 A ATOM 23 CL LIG 1 3.457 3.164 -5.303 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 4.594 1.120 -3.959 0.00 0.00 +0.040 A ATOM 25 C LIG 1 4.886 0.412 -2.797 0.00 0.00 +0.043 A ATOM 26 CL LIG 1 5.817 -1.032 -2.891 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 4.428 0.860 -1.557 0.00 0.00 +0.025 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -3.167 0.777 1.140 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LIG 1 -3.120 2.006 0.371 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -2.944 2.091 -1.016 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -2.711 1.162 -1.872 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -2.652 0.264 -1.391 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -3.076 3.454 -1.295 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -3.117 3.981 -2.637 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -3.384 4.147 -0.135 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -3.406 3.271 0.878 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6