REMARK Name = BDB035204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.112 0.643 1.391 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -2.319 0.173 2.684 0.00 0.00 +0.136 A ATOM 3 N LIG 1 -1.347 -0.241 3.540 0.00 0.00 -0.238 NA ATOM 4 C LIG 1 -0.066 -0.205 3.119 0.00 0.00 +0.124 A ATOM 5 C LIG 1 0.246 0.265 1.854 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -0.775 0.686 0.998 0.00 0.00 +0.028 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.417 1.594 1.008 0.00 0.00 +0.113 C ATOM 8 N LIG 1 -3.109 1.066 0.520 0.00 0.00 -0.321 N ATOM 9 C LIG 1 -3.146 0.352 -0.778 0.00 0.00 +0.121 C ATOM 10 C LIG 1 -4.566 -0.163 -1.103 0.00 0.00 +0.103 C ATOM 11 N LIG 1 -5.524 0.936 -1.221 0.00 0.00 -0.299 NA ATOM 12 C LIG 1 -5.333 1.980 -0.200 0.00 0.00 +0.109 C BRANCH 7 13 ATOM 13 C LIG 1 -4.252 2.830 1.932 0.00 0.00 +0.183 C BRANCH 13 15 ATOM 14 C LIG 1 -3.444 5.049 2.055 0.00 0.00 +0.194 C ATOM 15 O LIG 1 -3.816 3.980 1.199 0.00 0.00 -0.381 OA ENDBRANCH 13 15 ENDBRANCH 7 13 BRANCH 11 16 ATOM 16 C LIG 1 -6.909 0.542 -1.469 0.00 0.00 +0.089 C BRANCH 16 17 ATOM 17 C LIG 1 -7.618 -0.228 -0.341 0.00 0.00 +0.050 C BRANCH 17 18 ATOM 18 C LIG 1 -9.070 -0.465 -0.684 0.00 0.00 -0.046 A ATOM 19 C LIG 1 -9.433 -1.477 -1.573 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -10.774 -1.659 -1.942 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -11.797 -0.841 -1.442 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -11.415 0.157 -0.529 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -10.075 0.347 -0.158 0.00 0.00 +0.005 A BRANCH 21 24 ATOM 24 N LIG 1 -13.170 -1.000 -1.853 0.00 0.00 -0.255 N ATOM 25 C LIG 1 -13.640 -2.152 -2.501 0.00 0.00 +0.313 C ATOM 26 O LIG 1 -13.043 -3.214 -2.660 0.00 0.00 -0.252 OA ATOM 27 N LIG 1 -14.936 -2.079 -2.956 0.00 0.00 -0.240 N ATOM 28 H LIG 1 -15.259 -2.921 -3.413 0.00 0.00 +0.159 HD ATOM 29 C LIG 1 -15.926 -1.339 -2.374 0.00 0.00 +0.222 C ATOM 30 O LIG 1 -17.110 -1.620 -2.527 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 -15.468 -0.235 -1.473 0.00 0.00 +0.115 C ATOM 32 C LIG 1 -14.061 0.163 -1.861 0.00 0.00 +0.124 C ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 8 BRANCH 4 33 ATOM 33 N LIG 1 0.864 -0.642 4.050 0.00 0.00 -0.284 N ATOM 34 H LIG 1 0.438 -0.727 4.965 0.00 0.00 +0.155 HD BRANCH 33 35 ATOM 35 C LIG 1 2.218 -0.938 4.092 0.00 0.00 +0.128 A ATOM 36 N LIG 1 2.742 -1.025 5.328 0.00 0.00 -0.221 NA ATOM 37 C LIG 1 4.050 -1.290 5.419 0.00 0.00 +0.223 A ATOM 38 N LIG 1 4.891 -1.476 4.396 0.00 0.00 -0.235 NA ATOM 39 C LIG 1 4.354 -1.405 3.161 0.00 0.00 +0.076 A ATOM 40 C LIG 1 3.002 -1.152 2.977 0.00 0.00 +0.072 A BRANCH 39 41 ATOM 41 C LIG 1 5.289 -1.622 2.033 0.00 0.00 +0.001 A ATOM 42 C LIG 1 6.449 -2.405 2.189 0.00 0.00 +0.013 A ATOM 43 C LIG 1 7.358 -2.639 1.135 0.00 0.00 -0.045 A ATOM 44 C LIG 1 8.563 -3.496 1.416 0.00 0.00 +0.044 C ATOM 45 C LIG 1 7.100 -2.094 -0.141 0.00 0.00 -0.025 A ATOM 46 C LIG 1 5.958 -1.288 -0.293 0.00 0.00 +0.006 A ATOM 47 C LIG 1 5.080 -1.052 0.771 0.00 0.00 +0.010 A BRANCH 45 48 ATOM 48 C LIG 1 8.026 -2.335 -1.327 0.00 0.00 +0.101 C ATOM 49 C LIG 1 7.316 -2.623 -2.656 0.00 0.00 +0.033 C BRANCH 48 50 ATOM 50 N LIG 1 9.045 -1.303 -1.429 0.00 0.00 -0.301 N ATOM 51 H LIG 1 9.948 -1.483 -1.002 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 8.842 -0.012 -1.883 0.00 0.00 +0.302 C ATOM 53 O LIG 1 7.769 0.379 -2.334 0.00 0.00 -0.265 OA BRANCH 52 54 ATOM 54 C LIG 1 10.028 0.818 -1.785 0.00 0.00 +0.313 A ATOM 55 O LIG 1 9.972 2.124 -2.174 0.00 0.00 -0.328 OA ATOM 56 N LIG 1 11.251 2.647 -1.975 0.00 0.00 -0.060 NA ATOM 57 C LIG 1 11.952 1.600 -1.512 0.00 0.00 +0.178 A ATOM 58 N LIG 1 11.223 0.443 -1.367 0.00 0.00 -0.187 NA BRANCH 57 59 ATOM 59 C LIG 1 13.419 1.697 -1.172 0.00 0.00 +0.025 C ATOM 60 C LIG 1 13.604 2.518 0.119 0.00 0.00 +0.019 C ATOM 61 C LIG 1 14.198 2.378 -2.315 0.00 0.00 +0.019 C ATOM 62 C LIG 1 14.029 0.296 -0.952 0.00 0.00 +0.019 C ENDBRANCH 57 59 ENDBRANCH 52 54 ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 39 41 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 14