REMARK Name = BDB042106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.390 -1.158 -1.923 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.869 -1.074 -1.346 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -1.144 -0.857 0.077 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -2.474 -1.496 0.525 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.632 -1.220 -0.337 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -3.297 -0.475 -1.560 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -2.027 -1.021 -2.240 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.591 -1.184 -3.135 0.00 0.00 -0.270 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.830 -0.778 0.380 0.00 0.00 +0.119 C ATOM 10 C LIG 1 -4.924 0.714 0.700 0.00 0.00 -0.017 A ATOM 11 C LIG 1 -6.109 1.255 0.147 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -6.420 2.598 0.312 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -5.539 3.402 1.043 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.372 2.857 1.599 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.310 3.871 2.498 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -6.834 0.207 -0.540 0.00 0.00 -0.012 A ATOM 17 C LIG 1 -8.038 0.242 -1.226 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -8.513 -0.945 -1.800 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -7.784 -2.140 -1.681 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -8.404 -3.580 -2.395 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -6.573 -2.181 -0.993 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -4.056 1.506 1.439 0.00 0.00 +0.026 A ATOM 23 C LIG 1 -6.108 -0.999 -0.429 0.00 0.00 -0.017 A ENDBRANCH 5 9 BRANCH 1 30 ATOM 24 N LIG 1 5.468 0.135 1.038 0.00 0.00 -0.282 N ATOM 25 C LIG 1 5.043 -1.158 1.295 0.00 0.00 +0.248 C ATOM 26 O LIG 1 5.589 -2.005 1.974 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 3.796 -1.351 0.547 0.00 0.00 +0.042 A ATOM 28 C LIG 1 3.537 -0.182 -0.172 0.00 0.00 -0.017 A ATOM 29 C LIG 1 2.418 -0.096 -0.982 0.00 0.00 +0.019 A ATOM 30 C LIG 1 1.571 -1.212 -1.042 0.00 0.00 +0.037 A ATOM 31 C LIG 1 1.855 -2.399 -0.333 0.00 0.00 +0.014 A ATOM 32 C LIG 1 2.985 -2.472 0.484 0.00 0.00 +0.014 A ATOM 33 C LIG 1 4.614 0.823 0.076 0.00 0.00 +0.144 C BRANCH 24 40 ATOM 34 O LIG 1 10.301 2.781 1.204 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 9.274 2.116 1.299 0.00 0.00 +0.219 C ATOM 36 N LIG 1 8.112 2.677 1.767 0.00 0.00 -0.255 N ATOM 37 H LIG 1 8.157 3.669 1.956 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 6.848 2.131 1.739 0.00 0.00 +0.240 C ATOM 39 O LIG 1 5.869 2.840 1.966 0.00 0.00 -0.273 OA ATOM 40 C LIG 1 6.780 0.622 1.457 0.00 0.00 +0.163 C ATOM 41 C LIG 1 7.854 0.247 0.433 0.00 0.00 +0.041 C ATOM 42 C LIG 1 9.225 0.646 0.956 0.00 0.00 +0.098 C ENDBRANCH 24 40 ENDBRANCH 1 30 TORSDOF 3