REMARK Name = BDB038299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.212 0.115 -1.148 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.042 -0.616 -0.203 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.410 -0.559 1.190 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.131 -0.609 1.189 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.644 -1.176 -0.145 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.157 -0.363 -1.351 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -2.799 1.176 -3.403 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.077 1.722 -4.452 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -2.805 2.436 -5.833 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -0.711 1.668 -4.327 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.076 1.137 -3.264 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -0.833 0.628 -2.279 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.174 0.634 -2.337 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.220 1.167 -3.454 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.557 2.084 -3.733 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.314 0.499 -0.125 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.021 -0.871 0.430 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.885 -1.402 1.132 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.784 -1.460 0.141 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -6.870 -0.839 -0.780 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.182 0.424 -1.308 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.305 1.074 -2.199 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.089 0.495 -2.571 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -4.803 -0.778 -2.079 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.675 -1.435 -1.201 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.427 1.091 -0.937 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.473 -2.769 0.761 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -8.323 -3.897 0.173 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.556 -2.742 2.296 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -10.516 1.038 0.284 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -10.819 2.391 -0.033 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -13.807 2.108 2.309 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -12.540 1.942 1.643 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.094 1.026 1.655 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.117 2.809 0.659 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.703 3.850 0.373 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 1.728 0.783 1.512 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 3.179 0.654 1.750 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 3.971 1.502 0.840 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.389 0.960 0.539 0.00 0.00 +0.120 C ATOM 41 N LIG 1 6.399 1.088 1.621 0.00 0.00 -0.326 N ATOM 42 C LIG 1 5.952 1.516 2.946 0.00 0.00 +0.106 C ATOM 43 C LIG 1 4.928 0.571 3.566 0.00 0.00 +0.034 C ATOM 44 C LIG 1 3.491 0.894 3.163 0.00 0.00 +0.086 C BRANCH 41 45 ATOM 45 C LIG 1 7.490 0.198 1.490 0.00 0.00 +0.074 A ATOM 46 C LIG 1 8.182 0.015 0.259 0.00 0.00 +0.162 A ATOM 47 C LIG 1 9.186 -0.971 0.085 0.00 0.00 +0.081 A ATOM 48 C LIG 1 9.607 -1.693 1.204 0.00 0.00 +0.027 A ATOM 49 C LIG 1 9.009 -1.481 2.442 0.00 0.00 +0.004 A ATOM 50 C LIG 1 7.964 -0.560 2.575 0.00 0.00 +0.027 A BRANCH 47 51 ATOM 51 N LIG 1 9.789 -1.206 -1.193 0.00 0.00 -0.251 N ATOM 52 C LIG 1 8.995 -1.374 -2.331 0.00 0.00 +0.313 C ATOM 53 O LIG 1 7.769 -1.396 -2.377 0.00 0.00 -0.252 OA ATOM 54 N LIG 1 9.697 -1.571 -3.501 0.00 0.00 -0.240 N ATOM 55 H LIG 1 9.124 -1.697 -4.322 0.00 0.00 +0.159 HD ATOM 56 C LIG 1 11.032 -1.364 -3.710 0.00 0.00 +0.222 C ATOM 57 O LIG 1 11.518 -1.387 -4.838 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 11.840 -1.022 -2.493 0.00 0.00 +0.115 C ATOM 59 C LIG 1 11.181 -1.617 -1.267 0.00 0.00 +0.124 C ENDBRANCH 47 51 BRANCH 46 60 ATOM 60 O LIG 1 7.954 0.878 -0.799 0.00 0.00 -0.491 OA ATOM 61 C LIG 1 8.633 2.113 -0.577 0.00 0.00 +0.277 C ENDBRANCH 46 60 ENDBRANCH 41 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12