REMARK Name = BDB041242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.297 -0.325 1.481 0.00 0.00 -0.324 N ATOM 2 H LIG 1 0.401 -0.955 1.865 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.778 -0.949 3.295 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -1.579 -0.685 1.940 0.00 0.00 +0.138 A ATOM 5 N LIG 1 -2.605 -0.701 1.065 0.00 0.00 -0.210 NA ATOM 6 C LIG 1 -3.822 -1.001 1.546 0.00 0.00 +0.180 A ATOM 7 N LIG 1 -4.110 -1.297 2.821 0.00 0.00 -0.233 NA ATOM 8 C LIG 1 -3.070 -1.253 3.674 0.00 0.00 +0.133 A BRANCH 6 9 ATOM 9 C LIG 1 -4.921 -1.073 0.597 0.00 0.00 +0.109 A ATOM 10 N LIG 1 -5.086 -0.244 -0.495 0.00 0.00 -0.258 N ATOM 11 N LIG 1 -6.162 -0.566 -1.251 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 -6.732 -1.570 -0.591 0.00 0.00 +0.138 A ATOM 13 C LIG 1 -6.018 -1.931 0.568 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -6.366 -3.011 1.524 0.00 0.00 +0.048 C BRANCH 10 15 ATOM 15 C LIG 1 -4.280 0.909 -0.899 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -3.383 0.554 -2.083 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -5.142 2.136 -1.213 0.00 0.00 +0.032 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 0.148 -0.900 5.090 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -0.729 -0.923 4.270 0.00 0.00 -0.065 C ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.168 -0.190 0.037 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.277 0.100 -0.305 0.00 0.00 -0.030 A ATOM 22 C LIG 1 1.875 1.300 0.107 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.206 1.577 -0.213 0.00 0.00 +0.012 A ATOM 24 C LIG 1 3.972 0.658 -0.940 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.371 -0.533 -1.367 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.038 -0.813 -1.048 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.363 0.981 -1.263 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.453 0.165 -1.044 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.457 -1.126 -0.398 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.573 0.815 -1.486 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.141 2.049 -1.938 0.00 0.00 +0.162 A ATOM 32 N LIG 1 5.766 2.133 -1.772 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 7.950 3.172 -2.518 0.00 0.00 +0.436 C ATOM 34 F LIG 1 7.814 4.328 -1.815 0.00 0.00 -0.164 F ATOM 35 F LIG 1 7.612 3.445 -3.805 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.282 2.884 -2.524 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8