REMARK Name = BDB030768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.226 -1.904 4.250 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.002 -1.345 3.153 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.392 -1.125 1.886 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.141 -0.563 0.839 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.474 -0.251 -0.369 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.110 -0.517 -0.575 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.583 -1.149 0.451 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.594 -0.288 1.030 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.352 0.061 -0.092 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -3.915 -0.161 -0.978 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.187 1.253 -0.151 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.393 1.135 0.778 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -5.963 1.026 2.232 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.479 -0.279 2.532 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.128 -0.452 2.260 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.040 -1.434 1.669 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.312 -0.967 3.409 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -3.824 -1.044 4.528 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -5.642 1.418 -1.581 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -4.720 2.023 -2.612 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -5.929 2.787 -2.145 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.463 -0.222 -1.827 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.144 0.332 -2.423 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.820 0.009 -2.181 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.148 0.135 -3.525 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 0.985 0.080 -4.790 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.477 0.330 -3.808 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.436 0.403 -2.866 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 4.052 0.276 -1.587 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.774 0.070 -1.227 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 5.003 0.387 -0.603 0.00 0.00 -0.289 N ATOM 32 C LIG 1 6.404 0.080 -0.913 0.00 0.00 +0.102 C ATOM 33 C LIG 1 6.553 -1.451 -1.125 0.00 0.00 +0.182 C ATOM 34 O LIG 1 6.165 -2.199 0.049 0.00 0.00 -0.376 OA ATOM 35 C LIG 1 4.871 -1.787 0.539 0.00 0.00 +0.182 C ATOM 36 C LIG 1 7.078 0.497 0.410 0.00 0.00 +0.027 C ATOM 37 C LIG 1 5.994 0.281 1.482 0.00 0.00 +0.027 C ATOM 38 C LIG 1 4.774 -0.245 0.700 0.00 0.00 +0.102 C ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 4