REMARK Name = BDB034125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.598 -0.254 -0.548 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -2.145 -1.446 0.066 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -1.008 -2.132 -0.391 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.326 -1.682 -1.515 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -0.768 -0.527 -2.159 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.895 0.164 -1.692 0.00 0.00 +0.040 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.088 -0.033 -3.377 0.00 0.00 +0.247 C ATOM 8 N LIG 1 1.286 0.202 -3.338 0.00 0.00 -0.297 N ATOM 9 C LIG 1 2.059 0.349 -2.100 0.00 0.00 +0.111 C ATOM 10 C LIG 1 3.184 1.372 -2.230 0.00 0.00 +0.063 C ATOM 11 C LIG 1 4.098 1.097 -3.439 0.00 0.00 +0.176 C ATOM 12 C LIG 1 3.441 0.251 -4.533 0.00 0.00 +0.063 C ATOM 13 C LIG 1 1.949 0.527 -4.598 0.00 0.00 +0.111 C ATOM 14 O LIG 1 -0.773 0.142 -4.383 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 O LIG 1 5.437 0.638 -3.175 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 5.643 -0.138 -2.074 0.00 0.00 +0.125 A ATOM 17 C LIG 1 6.470 0.389 -1.071 0.00 0.00 +0.069 A ATOM 18 C LIG 1 6.787 -0.330 0.096 0.00 0.00 +0.036 A ATOM 19 C LIG 1 6.242 -1.618 0.196 0.00 0.00 +0.061 A ATOM 20 C LIG 1 5.449 -2.152 -0.820 0.00 0.00 +0.129 A ATOM 21 F LIG 1 4.957 -3.392 -0.684 0.00 0.00 -0.205 F ATOM 22 C LIG 1 5.154 -1.429 -1.964 0.00 0.00 +0.084 A BRANCH 18 23 ATOM 23 N LIG 1 7.592 0.205 1.087 0.00 0.00 -0.327 N ATOM 24 C LIG 1 7.831 1.654 1.192 0.00 0.00 +0.120 C ATOM 25 C LIG 1 8.244 2.052 2.628 0.00 0.00 +0.100 C ATOM 26 N LIG 1 9.429 1.361 3.163 0.00 0.00 -0.313 NA ATOM 27 H LIG 1 10.268 1.893 2.932 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 9.568 0.011 2.585 0.00 0.00 +0.100 C ATOM 29 C LIG 1 8.254 -0.642 2.095 0.00 0.00 +0.120 C ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 1 33 ATOM 30 C LIG 1 -5.886 2.232 0.911 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -5.924 1.410 -0.399 0.00 0.00 +0.025 C ATOM 32 C LIG 1 -4.535 1.229 -1.006 0.00 0.00 +0.105 C ATOM 33 N LIG 1 -3.678 0.488 -0.082 0.00 0.00 -0.327 N ATOM 34 C LIG 1 -3.968 0.581 1.352 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -4.569 1.950 1.676 0.00 0.00 +0.025 C BRANCH 30 37 ATOM 36 C LIG 1 -8.454 2.153 0.954 0.00 0.00 +0.041 C ATOM 37 C LIG 1 -7.164 2.025 1.781 0.00 0.00 +0.063 C ATOM 38 C LIG 1 -7.233 3.034 2.938 0.00 0.00 +0.041 C BRANCH 37 39 ATOM 39 O LIG 1 -7.123 0.713 2.346 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -7.962 0.557 2.813 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 2 41 ATOM 41 O LIG 1 -2.818 -1.962 1.151 0.00 0.00 -0.486 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.506 -3.178 0.835 0.00 0.00 +0.188 C ATOM 43 C LIG 1 -4.765 -2.976 -0.018 0.00 0.00 +0.125 C ATOM 44 N LIG 1 -5.765 -3.911 0.526 0.00 0.00 -0.312 NA ATOM 45 H LIG 1 -5.530 -4.854 0.216 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 -5.547 -3.821 1.972 0.00 0.00 +0.084 C ATOM 47 C LIG 1 -4.036 -3.787 2.136 0.00 0.00 +0.061 C ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 9