REMARK Name = BDB021021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.380 6.148 -2.281 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -4.244 4.838 -1.689 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.932 4.621 -0.987 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.987 4.355 -1.420 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.944 3.084 -0.871 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.646 2.663 -0.338 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.569 1.195 -0.107 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.618 0.343 -0.361 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.218 -0.946 -0.112 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.970 -0.949 0.307 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.892 0.800 -0.871 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.554 0.362 0.324 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.111 2.267 -0.524 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -1.977 5.009 -1.663 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.805 0.729 0.685 0.00 0.00 +0.003 A ATOM 16 C LIG 1 1.857 -0.106 0.265 0.00 0.00 +0.022 A ATOM 17 C LIG 1 3.192 0.218 0.584 0.00 0.00 +0.028 A ATOM 18 C LIG 1 4.486 -0.330 0.349 0.00 0.00 +0.103 A ATOM 19 N LIG 1 5.451 0.384 0.943 0.00 0.00 -0.170 NA ATOM 20 N LIG 1 4.790 1.399 1.524 0.00 0.00 -0.266 N ATOM 21 C LIG 1 5.530 2.398 2.258 0.00 0.00 +0.173 C ATOM 22 C LIG 1 3.430 1.359 1.350 0.00 0.00 +0.069 A ATOM 23 C LIG 1 2.402 2.199 1.799 0.00 0.00 +0.028 A ATOM 24 C LIG 1 1.088 1.861 1.454 0.00 0.00 +0.012 A BRANCH 18 25 ATOM 25 C LIG 1 4.803 -1.529 -0.422 0.00 0.00 +0.040 A ATOM 26 C LIG 1 5.940 -2.304 -0.339 0.00 0.00 +0.118 A ATOM 27 N LIG 1 5.790 -3.294 -1.261 0.00 0.00 -0.274 N ATOM 28 C LIG 1 6.718 -4.361 -1.546 0.00 0.00 +0.172 C ATOM 29 N LIG 1 4.639 -3.214 -1.956 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 4.045 -2.128 -1.446 0.00 0.00 +0.144 A ENDBRANCH 18 25 ENDBRANCH 12 15 BRANCH 9 31 ATOM 31 C LIG 1 -3.089 -2.159 -0.314 0.00 0.00 +0.058 C ATOM 32 C LIG 1 -2.280 -3.386 -0.764 0.00 0.00 +0.026 C ATOM 33 C LIG 1 -1.554 -4.086 0.387 0.00 0.00 +0.081 C ATOM 34 N LIG 1 -2.470 -4.415 1.483 0.00 0.00 -0.316 NA ATOM 35 H LIG 1 -3.196 -5.041 1.139 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -3.078 -3.195 2.013 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -3.904 -2.476 0.948 0.00 0.00 +0.026 C ENDBRANCH 9 31 TORSDOF 3