REMARK Name = BDB005355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.461 -0.959 0.115 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.802 0.275 0.125 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.476 -0.028 0.135 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.828 0.659 0.138 0.00 0.00 +0.156 C ATOM 5 N LIG 1 -1.710 -0.538 0.131 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.015 -1.762 0.119 0.00 0.00 +0.268 C ATOM 7 O LIG 1 -1.491 -2.885 0.124 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.374 -1.383 0.115 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.590 -1.969 0.079 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.160 -0.425 0.261 0.00 0.00 +0.112 C ATOM 11 C LIG 1 -3.930 -1.061 -0.889 0.00 0.00 +0.133 C ATOM 12 N LIG 1 -5.368 -0.888 -0.723 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.184 -1.085 -1.909 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -5.990 -0.951 0.519 0.00 0.00 +0.304 C ATOM 15 O LIG 1 -7.213 -1.029 0.630 0.00 0.00 -0.252 OA ATOM 16 N LIG 1 -5.154 -0.886 1.629 0.00 0.00 -0.287 N ATOM 17 C LIG 1 -5.744 -1.096 2.939 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.712 -1.065 1.530 0.00 0.00 +0.133 C ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.063 1.556 -1.060 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -0.927 1.083 -2.378 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.148 1.929 -3.468 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.510 3.255 -3.251 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -1.780 4.298 -4.591 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.656 3.742 -1.955 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.435 2.896 -0.864 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.711 -1.126 1.211 0.00 0.00 +0.230 A ATOM 27 C LIG 1 3.899 -1.163 0.094 0.00 0.00 +0.097 A ATOM 28 C LIG 1 4.555 -1.496 -1.070 0.00 0.00 +0.131 A ATOM 29 N LIG 1 5.887 -1.699 -1.154 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.578 -1.587 -0.018 0.00 0.00 +0.216 A ATOM 31 N LIG 1 6.046 -1.321 1.176 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.938 -1.800 -0.080 0.00 0.00 -0.327 N ATOM 33 H LIG 1 8.278 -2.123 0.815 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 8.154 -2.371 -0.886 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.996 -0.958 3.537 0.00 0.00 +0.279 C ATOM 36 O LIG 1 4.112 -0.841 2.427 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 2.345 1.627 0.046 0.00 0.00 +0.083 C ATOM 38 C LIG 1 3.201 2.027 1.245 0.00 0.00 +0.030 C ATOM 39 C LIG 1 3.055 1.900 -1.279 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6