REMARK Name = BDB038301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.902 -0.437 2.529 0.00 0.00 -0.297 N ATOM 2 C LIG 1 3.379 -0.721 1.169 0.00 0.00 +0.123 C ATOM 3 C LIG 1 2.343 -0.244 0.124 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.938 -0.707 0.344 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.856 -1.509 1.585 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.524 -0.861 2.821 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.721 2.594 3.173 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.118 3.056 4.334 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.576 4.512 5.123 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.110 2.275 4.838 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.694 1.131 4.262 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.305 0.743 3.131 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.309 1.449 2.586 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.815 3.319 2.633 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.647 4.319 2.696 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.210 -0.462 -0.812 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.082 0.594 -1.449 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.036 0.218 -2.135 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.752 1.942 -1.255 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.751 2.320 -0.294 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.000 1.319 0.333 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.021 1.640 1.291 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.743 2.962 1.639 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.515 3.958 1.037 0.00 0.00 +0.025 A ATOM 25 C LIG 1 8.499 3.646 0.085 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.227 -0.085 0.015 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 10.556 2.974 -1.949 0.00 0.00 +0.085 C ATOM 28 C LIG 1 10.709 2.731 -3.459 0.00 0.00 +0.030 C ATOM 29 C LIG 1 11.918 3.167 -1.280 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 9.515 -1.767 -1.161 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 8.668 -2.820 -0.723 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 6.311 -2.654 -3.707 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.437 -2.576 -2.814 0.00 0.00 -0.316 N ATOM 34 H LIG 1 8.351 -2.329 -3.181 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 7.339 -2.898 -1.479 0.00 0.00 +0.250 C ATOM 36 O LIG 1 6.296 -3.255 -0.938 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 0.027 0.453 0.322 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -1.454 0.063 0.290 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -2.414 1.254 0.009 0.00 0.00 +0.023 C ATOM 40 C LIG 1 -3.303 0.810 1.181 0.00 0.00 +0.057 C ATOM 41 C LIG 1 -2.188 -0.139 1.645 0.00 0.00 +0.023 C BRANCH 40 42 ATOM 42 N LIG 1 -4.543 0.145 0.738 0.00 0.00 -0.296 NA ATOM 43 C LIG 1 -5.333 -0.269 1.922 0.00 0.00 +0.103 C ATOM 44 C LIG 1 -6.701 -0.894 1.557 0.00 0.00 +0.120 C ATOM 45 N LIG 1 -6.500 -2.021 0.627 0.00 0.00 -0.327 N ATOM 46 C LIG 1 -5.781 -1.598 -0.593 0.00 0.00 +0.120 C ATOM 47 C LIG 1 -4.410 -0.989 -0.201 0.00 0.00 +0.103 C BRANCH 45 48 ATOM 48 C LIG 1 -7.609 -2.830 0.381 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -8.840 -2.462 -0.152 0.00 0.00 +0.070 A ATOM 50 C LIG 1 -9.389 -1.185 -0.643 0.00 0.00 +0.256 C ATOM 51 N LIG 1 -10.692 -1.414 -1.002 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -11.018 -2.732 -0.889 0.00 0.00 +0.255 C ATOM 53 O LIG 1 -12.065 -3.285 -1.166 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -8.789 -0.131 -0.736 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 -9.851 -3.404 -0.332 0.00 0.00 +0.051 A ATOM 56 C LIG 1 -9.712 -4.742 -0.015 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -8.490 -5.142 0.510 0.00 0.00 +0.003 A ATOM 58 C LIG 1 -7.462 -4.199 0.702 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 -11.573 -0.433 -1.619 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -11.123 -0.167 -3.060 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -10.461 -0.958 -3.729 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -11.573 1.011 -3.617 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -11.273 1.194 -4.565 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -12.220 2.045 -2.985 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -12.468 3.094 -3.573 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -12.652 1.804 -1.559 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -11.683 0.877 -0.842 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12