REMARK Name = BDB021001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.721 -0.825 -2.579 0.00 0.00 +0.197 A ATOM 2 N LIG 1 -2.624 0.092 -2.105 0.00 0.00 -0.320 N ATOM 3 C LIG 1 -4.032 0.191 -2.429 0.00 0.00 +0.142 C ATOM 4 C LIG 1 -4.595 1.534 -1.980 0.00 0.00 +0.130 C ATOM 5 N LIG 1 -4.155 1.879 -0.626 0.00 0.00 -0.294 N ATOM 6 C LIG 1 -2.710 1.943 -0.406 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -5.064 2.518 0.210 0.00 0.00 +0.213 C ATOM 8 O LIG 1 -6.242 2.694 -0.099 0.00 0.00 -0.276 OA ATOM 9 C LIG 1 -4.556 2.990 1.550 0.00 0.00 +0.109 C ATOM 10 C LIG 1 -1.997 0.892 -1.177 0.00 0.00 +0.064 A ATOM 11 C LIG 1 -0.690 0.446 -1.169 0.00 0.00 +0.094 A ATOM 12 N LIG 1 -0.534 -0.622 -2.022 0.00 0.00 -0.223 NA ENDROOT BRANCH 11 13 ATOM 13 C LIG 1 0.397 0.946 -0.348 0.00 0.00 +0.003 A ATOM 14 C LIG 1 1.219 0.021 0.318 0.00 0.00 +0.022 A ATOM 15 C LIG 1 2.288 0.476 1.119 0.00 0.00 +0.028 A ATOM 16 C LIG 1 3.305 -0.105 1.928 0.00 0.00 +0.103 A ATOM 17 N LIG 1 4.055 0.822 2.538 0.00 0.00 -0.170 NA ATOM 18 N LIG 1 3.565 1.986 2.080 0.00 0.00 -0.266 N ATOM 19 C LIG 1 4.168 3.222 2.521 0.00 0.00 +0.173 C ATOM 20 C LIG 1 2.491 1.851 1.236 0.00 0.00 +0.069 A ATOM 21 C LIG 1 1.694 2.795 0.572 0.00 0.00 +0.028 A ATOM 22 C LIG 1 0.650 2.315 -0.227 0.00 0.00 +0.012 A BRANCH 16 23 ATOM 23 C LIG 1 3.550 -1.530 2.135 0.00 0.00 +0.040 A ATOM 24 C LIG 1 4.192 -2.128 3.197 0.00 0.00 +0.118 A ATOM 25 N LIG 1 4.193 -3.464 2.934 0.00 0.00 -0.274 N ATOM 26 C LIG 1 4.756 -4.510 3.753 0.00 0.00 +0.172 C ATOM 27 N LIG 1 3.600 -3.782 1.766 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 3.225 -2.595 1.275 0.00 0.00 +0.144 A ENDBRANCH 16 23 ENDBRANCH 11 13 BRANCH 1 32 ATOM 29 C LIG 1 -0.894 -3.828 -4.617 0.00 0.00 +0.128 C ATOM 30 N LIG 1 -0.851 -2.626 -3.832 0.00 0.00 -0.312 N ATOM 31 H LIG 1 -0.026 -2.400 -3.282 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -1.979 -1.896 -3.529 0.00 0.00 +0.279 C ATOM 33 O LIG 1 -3.083 -2.144 -4.006 0.00 0.00 -0.267 OA ENDBRANCH 1 32 TORSDOF 3