REMARK Name = BDB055972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.144 0.922 0.325 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.230 2.081 1.179 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.145 2.401 0.846 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.467 1.710 2.104 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.643 0.566 0.511 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.944 0.520 1.914 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.632 1.383 2.253 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.570 1.603 -0.152 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -4.060 1.204 -0.062 0.00 0.00 +0.080 C BRANCH 9 12 ATOM 10 N LIG 1 -5.528 -0.670 -0.602 0.00 0.00 -0.313 N ATOM 11 H LIG 1 -5.980 -0.415 0.267 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -4.335 -0.046 -0.906 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -3.575 -0.444 -1.784 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 14 C LIG 1 -5.222 -3.102 -0.531 0.00 0.00 +0.027 C ATOM 15 C LIG 1 -5.913 -1.929 -1.223 0.00 0.00 +0.067 C ATOM 16 C LIG 1 -7.429 -2.090 -1.180 0.00 0.00 +0.027 C ENDBRANCH 10 15 ENDBRANCH 9 12 BRANCH 9 17 ATOM 17 C LIG 1 -5.040 2.340 -0.470 0.00 0.00 -0.005 C ATOM 18 C LIG 1 -4.734 2.942 -1.845 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -5.089 3.449 0.585 0.00 0.00 +0.008 C ENDBRANCH 9 17 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 0.756 -0.309 0.659 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 N LIG 1 2.209 0.005 0.685 0.00 0.00 -0.286 NA ATOM 22 C LIG 1 3.051 -1.030 1.337 0.00 0.00 +0.033 C ATOM 23 C LIG 1 3.032 -2.401 0.629 0.00 0.00 +0.029 C ATOM 24 C LIG 1 2.633 -1.243 2.812 0.00 0.00 +0.029 C ATOM 25 C LIG 1 4.499 -0.467 1.379 0.00 0.00 +0.135 C ATOM 26 N LIG 1 5.041 -0.105 0.076 0.00 0.00 -0.267 N ATOM 27 C LIG 1 4.197 0.477 -0.871 0.00 0.00 +0.234 C ATOM 28 O LIG 1 4.599 1.056 -1.886 0.00 0.00 -0.274 OA ATOM 29 C LIG 1 2.682 0.310 -0.688 0.00 0.00 +0.181 C BRANCH 26 30 ATOM 30 C LIG 1 6.460 -0.218 -0.167 0.00 0.00 +0.055 A ATOM 31 C LIG 1 7.473 -0.027 0.797 0.00 0.00 +0.062 A ATOM 32 CL LIG 1 7.201 0.586 2.395 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 8.824 -0.236 0.469 0.00 0.00 +0.022 A ATOM 34 C LIG 1 9.195 -0.629 -0.813 0.00 0.00 +0.002 A ATOM 35 C LIG 1 8.217 -0.808 -1.780 0.00 0.00 +0.002 A ATOM 36 C LIG 1 6.871 -0.605 -1.460 0.00 0.00 +0.025 A ENDBRANCH 26 30 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11