REMARK Name = BDB049680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.220 -1.788 2.528 0.00 0.00 +0.133 A ATOM 2 C LIG 1 -3.431 -1.007 1.685 0.00 0.00 +0.116 A ATOM 3 C LIG 1 -2.066 -1.304 1.640 0.00 0.00 +0.140 A ATOM 4 N LIG 1 -1.537 -2.272 2.412 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -2.377 -2.951 3.203 0.00 0.00 +0.225 A ATOM 6 N LIG 1 -3.694 -2.753 3.298 0.00 0.00 -0.220 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.051 0.066 0.868 0.00 0.00 +0.255 C ATOM 8 N LIG 1 -3.287 1.208 0.699 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -2.371 1.217 1.143 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -5.176 -0.129 0.418 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.603 2.358 -0.053 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -2.641 3.375 -0.093 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -2.869 4.544 -0.823 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.063 4.707 -1.519 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.026 3.702 -1.484 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.798 2.532 -0.753 0.00 0.00 +0.023 A ENDBRANCH 8 11 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 N LIG 1 -5.602 -1.580 2.689 0.00 0.00 -0.342 N ATOM 18 H LIG 1 -6.027 -1.524 1.758 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -5.766 -0.666 3.104 0.00 0.00 +0.144 HD ENDBRANCH 1 17 BRANCH 3 20 ATOM 20 N LIG 1 -1.214 -0.577 0.766 0.00 0.00 -0.299 N ATOM 21 H LIG 1 -1.595 -0.616 -0.181 0.00 0.00 +0.154 HD BRANCH 20 22 ATOM 22 C LIG 1 0.198 -0.504 0.743 0.00 0.00 +0.034 A ATOM 23 C LIG 1 0.995 -0.737 1.871 0.00 0.00 +0.047 A ATOM 24 C LIG 1 2.384 -0.577 1.815 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 3.308 -0.884 3.240 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 2.992 -0.164 0.629 0.00 0.00 +0.139 A ATOM 27 C LIG 1 2.210 0.138 -0.482 0.00 0.00 +0.049 A ATOM 28 C LIG 1 0.824 -0.028 -0.422 0.00 0.00 +0.027 A BRANCH 26 29 ATOM 29 O LIG 1 4.343 0.043 0.538 0.00 0.00 -0.486 OA BRANCH 29 30 ATOM 30 C LIG 1 5.037 -1.172 0.215 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 5.268 -1.278 -1.273 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.721 -2.338 -2.008 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.934 -2.430 -3.384 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.696 -1.463 -4.038 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.242 -0.403 -3.318 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.029 -0.309 -1.942 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 20 22 ENDBRANCH 3 20 TORSDOF 8