REMARK Name = BDB059928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.155 -3.361 0.322 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.138 -2.642 -0.355 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -1.058 -1.208 -0.667 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -2.410 -0.480 -0.485 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -3.503 -1.143 -1.348 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.223 -2.612 -1.672 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -2.427 -3.293 -0.568 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -0.361 -4.458 0.836 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 3.819 -1.788 0.694 0.00 0.00 +0.034 A ATOM 10 C LIG 1 3.128 -2.277 1.812 0.00 0.00 +0.024 A ATOM 11 C LIG 1 1.831 -2.784 1.685 0.00 0.00 +0.015 A ATOM 12 C LIG 1 1.209 -2.794 0.435 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.900 -2.339 -0.690 0.00 0.00 +0.015 A ATOM 14 C LIG 1 3.196 -1.828 -0.556 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 5.975 -0.743 -0.027 0.00 0.00 +0.241 C ATOM 16 N LIG 1 5.123 -1.294 0.910 0.00 0.00 -0.282 N ATOM 17 H LIG 1 5.454 -1.346 1.864 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 5.748 -0.564 -1.215 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 8.216 0.270 -0.160 0.00 0.00 -0.007 C ATOM 20 C LIG 1 7.283 -0.353 0.578 0.00 0.00 +0.064 C BRANCH 19 21 ATOM 21 C LIG 1 9.562 0.683 0.354 0.00 0.00 +0.111 C BRANCH 21 23 ATOM 22 C LIG 1 8.985 2.935 1.057 0.00 0.00 +0.104 C ATOM 23 N LIG 1 9.806 2.117 0.161 0.00 0.00 -0.305 NA ATOM 24 C LIG 1 11.223 2.422 0.372 0.00 0.00 +0.104 C ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 25 ATOM 25 N LIG 1 -2.259 0.931 -0.842 0.00 0.00 -0.309 N ATOM 26 H LIG 1 -1.341 1.338 -0.694 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.146 1.813 -0.246 0.00 0.00 +0.216 A ATOM 28 N LIG 1 -4.386 1.430 0.069 0.00 0.00 -0.213 NA ATOM 29 C LIG 1 -5.212 2.346 0.631 0.00 0.00 +0.096 A ATOM 30 C LIG 1 -4.824 3.649 0.877 0.00 0.00 +0.085 A ATOM 31 CL LIG 1 -5.821 4.888 1.525 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 -3.525 3.935 0.527 0.00 0.00 +0.136 A ATOM 33 N LIG 1 -2.671 3.042 -0.021 0.00 0.00 -0.221 NA BRANCH 29 34 ATOM 34 C LIG 1 -6.539 1.825 0.932 0.00 0.00 +0.027 A ATOM 35 C LIG 1 -7.420 1.077 0.087 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -8.557 0.772 0.837 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -9.639 0.053 0.315 0.00 0.00 +0.026 A ATOM 38 C LIG 1 -9.555 -0.371 -1.014 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -8.433 -0.088 -1.788 0.00 0.00 +0.001 A ATOM 40 N LIG 1 -8.365 1.295 2.095 0.00 0.00 -0.360 N ATOM 41 H LIG 1 -9.027 1.214 2.854 0.00 0.00 +0.165 HD ATOM 42 C LIG 1 -7.362 0.634 -1.252 0.00 0.00 +0.010 A ATOM 43 C LIG 1 -7.144 1.913 2.172 0.00 0.00 +0.093 A ENDBRANCH 29 34 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 8