REMARK Name = BDB042047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.200 0.458 -1.040 0.00 0.00 -0.327 N ATOM 2 C LIG 1 -1.176 1.355 -1.719 0.00 0.00 +0.124 C ATOM 3 C LIG 1 -2.595 0.710 -1.814 0.00 0.00 +0.075 C ATOM 4 N LIG 1 -3.026 0.433 -0.435 0.00 0.00 -0.283 NA ATOM 5 C LIG 1 -2.218 -0.746 -0.087 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -2.250 -1.636 -1.339 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -2.508 -0.663 -2.489 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.750 -0.257 0.151 0.00 0.00 +0.124 C ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.742 0.522 -0.228 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.276 1.764 -0.634 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.919 2.780 -0.820 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.826 1.635 -0.809 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.456 0.351 -0.434 0.00 0.00 -0.016 A ATOM 14 C LIG 1 2.127 -0.042 -0.505 0.00 0.00 +0.029 A ATOM 15 C LIG 1 1.141 0.864 -0.951 0.00 0.00 +0.030 A ATOM 16 C LIG 1 1.574 2.158 -1.342 0.00 0.00 +0.024 A ATOM 17 C LIG 1 2.915 2.559 -1.266 0.00 0.00 +0.015 A ATOM 18 C LIG 1 4.653 -0.418 0.011 0.00 0.00 +0.144 C BRANCH 9 25 ATOM 19 O LIG 1 10.048 -1.525 2.470 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 9.234 -0.911 1.786 0.00 0.00 +0.219 C ATOM 21 N LIG 1 8.364 -0.016 2.354 0.00 0.00 -0.255 N ATOM 22 H LIG 1 8.397 0.020 3.365 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 7.173 0.403 1.806 0.00 0.00 +0.240 C ATOM 24 O LIG 1 6.260 0.792 2.531 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 7.097 0.329 0.271 0.00 0.00 +0.163 C ATOM 26 C LIG 1 7.705 -0.993 -0.191 0.00 0.00 +0.041 C ATOM 27 C LIG 1 9.146 -1.080 0.288 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 15 BRANCH 4 28 ATOM 28 C LIG 1 -4.471 0.454 -0.151 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 -4.796 0.903 1.293 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -6.139 0.972 1.720 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -6.471 1.400 3.008 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.471 1.789 3.892 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.140 1.758 3.486 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.808 1.329 2.198 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.270 -0.774 -0.594 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.961 -0.758 -1.819 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.707 -1.863 -2.235 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.783 -2.997 -1.430 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.115 -3.029 -0.208 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.366 -1.926 0.208 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 4 28 TORSDOF 5