REMARK Name = BDB005368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.033 -0.411 1.084 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.213 -0.051 0.002 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.040 -0.456 0.346 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.409 -0.534 -0.207 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.090 -1.247 0.917 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.217 -1.556 1.994 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.427 -2.200 3.008 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.057 -1.018 1.581 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.318 -0.961 2.062 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.468 -1.604 0.880 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.251 -1.658 2.046 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.747 -1.250 3.220 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.599 -2.021 1.989 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.559 -2.064 3.420 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.195 -2.328 0.768 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.441 -2.255 -0.401 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.092 -1.889 -0.346 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.415 -0.770 0.346 0.00 0.00 +0.230 A ATOM 19 C LIG 1 3.471 -0.199 1.179 0.00 0.00 +0.097 A ATOM 20 C LIG 1 4.004 0.570 2.189 0.00 0.00 +0.131 A ATOM 21 N LIG 1 5.324 0.816 2.335 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 6.138 0.248 1.443 0.00 0.00 +0.216 A ATOM 23 N LIG 1 5.744 -0.554 0.452 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.490 0.477 1.582 0.00 0.00 -0.327 N ATOM 25 H LIG 1 8.014 -0.293 1.192 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.690 0.733 2.540 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 5.003 -2.256 -1.376 0.00 0.00 +0.279 C ATOM 28 O LIG 1 3.958 -1.594 -0.670 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.048 0.815 -0.490 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.204 1.782 0.520 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.809 3.012 0.246 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.271 3.296 -1.040 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.128 2.342 -2.052 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.524 1.111 -1.779 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.891 4.557 -1.324 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.390 5.577 -1.564 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.644 0.637 -1.212 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.195 -0.070 -2.490 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.259 2.115 -1.207 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7