REMARK Name = BDB038594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.655 0.357 0.774 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.274 0.160 0.856 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.414 1.194 0.521 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.883 2.394 0.101 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.217 2.626 0.036 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.116 1.618 0.377 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.016 1.060 0.591 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.713 -0.017 1.079 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.352 -1.066 1.577 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.130 0.331 0.922 0.00 0.00 +0.045 A ATOM 11 C LIG 1 2.204 1.605 0.376 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.433 2.172 0.133 0.00 0.00 +0.129 A ATOM 13 C LIG 1 4.589 1.454 0.439 0.00 0.00 +0.043 A ATOM 14 C LIG 1 4.512 0.153 0.993 0.00 0.00 -0.030 A ATOM 15 F LIG 1 3.523 3.400 -0.391 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.253 -0.416 1.239 0.00 0.00 +0.018 A ATOM 17 C LIG 1 0.841 2.149 0.145 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 5.776 -0.609 1.318 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.557 -0.853 0.108 0.00 0.00 -0.309 NA ATOM 20 H LIG 1 5.998 -1.410 -0.542 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.781 -1.596 0.415 0.00 0.00 +0.121 C BRANCH 21 22 ATOM 22 C LIG 1 8.494 -1.914 -0.873 0.00 0.00 +0.124 C ATOM 23 C LIG 1 9.997 -2.014 -0.901 0.00 0.00 +0.045 C ATOM 24 C LIG 1 9.311 -0.857 -1.571 0.00 0.00 +0.045 C ATOM 25 F LIG 1 7.831 -2.802 -1.719 0.00 0.00 -0.241 F ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 -4.680 -1.940 0.395 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -4.605 -0.720 1.109 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -5.464 -0.538 2.212 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -6.363 -1.532 2.609 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -6.417 -2.740 1.915 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -5.577 -2.941 0.818 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 -4.646 -0.505 -2.423 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -3.826 -1.597 -1.974 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -3.842 -2.249 -0.765 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -3.009 -3.271 -0.845 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -2.410 -3.256 -2.082 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 -2.907 -2.242 -2.746 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 -7.332 -3.765 2.324 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.087 -4.582 2.654 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 -3.644 4.005 -0.424 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.862 4.215 -1.292 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.868 4.691 0.133 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9