REMARK Name = BDB016839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.470 -0.271 0.718 0.00 0.00 +0.138 A ATOM 2 N LIG 1 -0.596 0.407 -0.138 0.00 0.00 -0.323 N ATOM 3 C LIG 1 0.651 0.027 0.261 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.062 0.264 -0.090 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.741 -0.547 0.988 0.00 0.00 -0.252 N ATOM 6 C LIG 1 1.785 -1.209 1.828 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.962 -1.939 2.789 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.498 -0.803 1.320 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.805 -1.000 1.611 0.00 0.00 -0.223 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.130 -0.577 1.153 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.964 0.229 0.461 0.00 0.00 +0.118 A ATOM 12 N LIG 1 6.339 0.157 0.662 0.00 0.00 -0.285 N ATOM 13 C LIG 1 6.941 -0.704 1.558 0.00 0.00 +0.164 A ATOM 14 N LIG 1 8.244 -0.529 1.528 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 8.518 0.451 0.603 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 6.104 -1.584 2.310 0.00 0.00 -0.004 A ATOM 17 C LIG 1 6.663 -2.575 3.299 0.00 0.00 +0.047 C ATOM 18 C LIG 1 7.377 0.857 0.084 0.00 0.00 +0.135 A ATOM 19 C LIG 1 7.208 1.893 -0.958 0.00 0.00 +0.088 C ATOM 20 C LIG 1 4.766 -1.508 2.100 0.00 0.00 +0.032 A ENDBRANCH 5 10 BRANCH 1 25 ATOM 21 C LIG 1 -7.051 -0.128 0.019 0.00 0.00 +0.403 C ATOM 22 N LIG 1 -5.715 -0.236 0.365 0.00 0.00 -0.263 N ATOM 23 C LIG 1 -5.148 0.420 1.540 0.00 0.00 +0.116 C ATOM 24 C LIG 1 -3.724 0.894 1.258 0.00 0.00 +0.057 C ATOM 25 C LIG 1 -2.887 -0.178 0.602 0.00 0.00 -0.006 C ATOM 26 C LIG 1 -3.502 -1.212 -0.011 0.00 0.00 -0.001 C ATOM 27 C LIG 1 -4.984 -1.371 -0.170 0.00 0.00 +0.138 C ATOM 28 O LIG 1 -7.594 -0.834 -0.824 0.00 0.00 -0.226 OA BRANCH 21 29 ATOM 29 O LIG 1 -7.694 0.850 0.712 0.00 0.00 -0.451 OA BRANCH 29 31 ATOM 30 C LIG 1 -9.928 0.085 1.250 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -9.086 1.028 0.411 0.00 0.00 +0.230 C ENDBRANCH 29 31 ENDBRANCH 21 29 ENDBRANCH 1 25 BRANCH 4 32 ATOM 32 C LIG 1 2.402 -0.196 -1.499 0.00 0.00 -0.021 A ATOM 33 C LIG 1 2.367 -1.554 -1.862 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.677 -1.954 -3.165 0.00 0.00 +0.020 A ATOM 35 C LIG 1 3.021 -1.000 -4.119 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 3.400 -1.490 -5.723 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 3.057 0.351 -3.782 0.00 0.00 +0.020 A ATOM 38 C LIG 1 2.748 0.752 -2.480 0.00 0.00 +0.007 A ENDBRANCH 4 32 BRANCH 2 39 ATOM 39 C LIG 1 -0.865 1.355 -1.214 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -1.959 0.945 -2.199 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -1.070 2.772 -0.681 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6