REMARK Name = BDB005393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.860 -0.874 0.489 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.066 0.283 0.417 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.217 -0.151 0.544 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.597 0.378 0.621 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.337 -0.899 0.873 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.478 -2.020 1.010 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.740 -3.169 1.326 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.159 -1.491 0.761 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.113 -1.946 0.748 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.742 -0.931 1.095 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.574 -1.963 0.606 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.103 -3.078 -0.292 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.950 -1.949 0.916 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.514 -0.909 1.651 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.705 0.129 2.085 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.388 1.430 2.981 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.336 0.123 1.812 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.078 1.070 -0.640 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.679 2.339 -0.554 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.144 2.986 -1.702 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.017 2.371 -2.945 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.587 3.172 -4.357 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.434 1.112 -3.051 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.970 0.463 -1.904 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 6.023 -1.129 0.336 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.425 -0.528 -0.700 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.079 -0.464 -0.655 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.316 -0.936 0.398 0.00 0.00 +0.097 A ATOM 29 C LIG 1 4.047 -1.556 1.392 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.394 -1.653 1.398 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.992 -1.899 1.323 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.397 -1.171 0.258 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.414 0.118 -1.720 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.264 0.432 -2.819 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.546 1.662 0.372 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.089 2.476 1.585 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.200 2.374 -0.934 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6