REMARK Name = BDB017607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.370 -1.949 1.392 0.00 0.00 -0.327 N ATOM 2 C LIG 1 1.169 -3.090 0.467 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.333 -3.357 0.204 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.110 -3.610 1.431 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.622 -2.821 2.576 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.183 -1.562 2.179 0.00 0.00 +0.120 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.222 -2.551 1.253 0.00 0.00 +0.045 C ATOM 8 C LIG 1 3.636 -1.225 0.840 0.00 0.00 -0.029 A ATOM 9 C LIG 1 2.249 -0.960 0.947 0.00 0.00 +0.033 A ATOM 10 C LIG 1 1.801 0.324 0.594 0.00 0.00 +0.024 A ATOM 11 C LIG 1 2.678 1.305 0.119 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.036 1.023 -0.025 0.00 0.00 +0.037 A ATOM 13 C LIG 1 4.513 -0.238 0.346 0.00 0.00 +0.018 A BRANCH 12 14 ATOM 14 C LIG 1 4.933 2.093 -0.542 0.00 0.00 +0.244 C ATOM 15 N LIG 1 6.062 1.667 -1.220 0.00 0.00 -0.308 N ATOM 16 H LIG 1 6.144 0.692 -1.475 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 4.636 3.272 -0.385 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 6.982 2.590 -1.805 0.00 0.00 +0.073 C ATOM 19 C LIG 1 8.219 3.006 -1.058 0.00 0.00 +0.024 C ATOM 20 C LIG 1 8.337 2.131 -2.271 0.00 0.00 +0.024 C ENDBRANCH 15 18 ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 4 21 ATOM 21 C LIG 1 -2.564 -3.603 1.241 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 -3.194 -2.279 0.857 0.00 0.00 -0.031 A ATOM 23 C LIG 1 -3.374 -1.939 -0.491 0.00 0.00 +0.031 A ATOM 24 C LIG 1 -3.933 -0.707 -0.844 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -4.323 0.225 0.129 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.880 1.526 -0.313 0.00 0.00 +0.045 A ATOM 27 N LIG 1 -5.170 2.505 0.635 0.00 0.00 -0.343 N ATOM 28 H LIG 1 -4.573 2.454 1.456 0.00 0.00 +0.146 HD ATOM 29 C LIG 1 -5.447 3.877 0.225 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -6.316 3.869 -1.027 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -5.667 3.036 -2.137 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -5.080 1.747 -1.628 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -4.695 0.738 -2.651 0.00 0.00 +0.254 A ATOM 34 O LIG 1 -4.863 0.932 -3.852 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -4.183 -0.139 1.475 0.00 0.00 +0.012 A ATOM 36 N LIG 1 -4.120 -0.415 -2.198 0.00 0.00 -0.322 N ATOM 37 H LIG 1 -3.863 -1.083 -2.910 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -3.626 -1.372 1.834 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5