REMARK Name = BDB038076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.079 -0.653 -2.931 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.832 -1.004 -3.598 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.360 -0.551 -2.752 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.142 -0.728 -1.248 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.008 -1.679 -0.952 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.304 -1.183 -1.585 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.544 -0.505 -3.875 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.482 -0.610 -5.258 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.873 -0.623 -6.270 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.226 -0.718 -5.797 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.097 -0.733 -5.061 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.223 -0.637 -3.728 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.420 -0.513 -3.128 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.811 -0.357 -3.253 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.500 -0.946 -3.708 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 8.341 1.021 2.042 0.00 0.00 -0.305 N ATOM 17 C LIG 1 7.911 0.678 0.725 0.00 0.00 +0.052 A ATOM 18 C LIG 1 8.768 -0.062 -0.100 0.00 0.00 +0.004 A ATOM 19 C LIG 1 8.382 -0.399 -1.410 0.00 0.00 +0.033 A ATOM 20 C LIG 1 7.130 -0.035 -1.921 0.00 0.00 +0.033 A ATOM 21 C LIG 1 6.287 0.707 -1.094 0.00 0.00 +0.025 A ATOM 22 C LIG 1 10.071 -0.496 0.399 0.00 0.00 +0.061 A ATOM 23 C LIG 1 10.471 -0.213 1.649 0.00 0.00 +0.186 A ATOM 24 C LIG 1 6.665 1.054 0.211 0.00 0.00 +0.028 A ATOM 25 C LIG 1 9.565 0.587 2.553 0.00 0.00 +0.294 A ATOM 26 O LIG 1 9.937 0.828 3.704 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 6.520 0.915 3.717 0.00 0.00 +0.027 C ATOM 28 C LIG 1 7.484 1.797 2.937 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 11.672 -0.592 2.216 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 12.565 -1.403 1.461 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 13.793 -1.766 2.296 0.00 0.00 +0.250 C ATOM 32 N LIG 1 13.982 -0.973 3.408 0.00 0.00 -0.316 N ATOM 33 H LIG 1 13.186 -0.407 3.696 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 15.022 -1.252 4.362 0.00 0.00 +0.128 C ATOM 35 O LIG 1 14.554 -2.675 1.968 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 O LIG 1 -1.325 -1.271 -0.651 0.00 0.00 -0.373 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.255 -0.335 -0.070 0.00 0.00 +0.120 C ATOM 38 C LIG 1 -3.505 -0.986 0.592 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -4.325 0.086 -0.083 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -5.707 -0.235 -0.568 0.00 0.00 +0.113 C ATOM 41 N LIG 1 -6.172 0.522 0.567 0.00 0.00 -0.329 N ATOM 42 C LIG 1 -4.907 1.184 0.763 0.00 0.00 +0.113 C ATOM 43 C LIG 1 -3.220 0.394 -1.051 0.00 0.00 +0.041 C BRANCH 41 44 ATOM 44 C LIG 1 -7.468 1.005 0.830 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -8.584 0.448 0.186 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -9.833 0.942 0.511 0.00 0.00 +0.051 A ATOM 47 C LIG 1 -11.156 0.567 0.020 0.00 0.00 +0.255 C ATOM 48 N LIG 1 -12.061 1.351 0.680 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -11.441 2.203 1.554 0.00 0.00 +0.254 C ATOM 50 O LIG 1 -11.933 3.007 2.321 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -11.359 -0.276 -0.831 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 -10.007 1.948 1.440 0.00 0.00 +0.050 A ATOM 53 C LIG 1 -8.941 2.521 2.098 0.00 0.00 +0.015 A ATOM 54 C LIG 1 -7.664 2.037 1.784 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 -13.506 1.302 0.505 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -13.855 1.626 -0.945 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -13.500 2.668 -1.496 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -14.553 0.673 -1.643 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -14.760 0.905 -2.605 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -14.694 -0.655 -1.333 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -15.150 -1.445 -2.155 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -14.217 -1.100 0.027 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -14.181 0.038 1.031 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 11