REMARK Name = BDB031722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.357 -0.059 2.166 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.013 -1.316 1.632 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.724 -1.497 1.119 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.750 -0.508 1.137 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -0.398 -1.099 0.519 0.00 0.00 +0.155 A ATOM 6 N LIG 1 -0.140 -2.354 0.145 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.074 0.738 1.706 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.126 -2.570 0.521 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.531 -3.479 0.333 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.368 0.939 2.211 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.389 -0.374 -1.988 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.106 0.111 -0.706 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.977 -0.187 0.335 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.976 0.138 1.803 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.751 0.195 2.695 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.251 -0.490 2.318 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.865 -1.105 1.242 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.741 -1.597 1.322 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.641 -0.448 3.473 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.496 1.462 2.322 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.132 -0.938 0.066 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.453 -1.411 -1.187 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.561 -1.120 -2.221 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 3.305 0.344 -2.877 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.609 -0.184 -3.098 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.550 -0.416 0.368 0.00 0.00 -0.267 N ATOM 27 H LIG 1 -1.646 0.521 0.727 0.00 0.00 +0.157 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.759 -0.777 -0.219 0.00 0.00 +0.224 A ATOM 29 N LIG 1 -3.714 0.171 -0.150 0.00 0.00 -0.195 NA ATOM 30 C LIG 1 -4.926 -0.064 -0.698 0.00 0.00 +0.170 A ATOM 31 C LIG 1 -5.211 -1.291 -1.282 0.00 0.00 +0.197 A ATOM 32 C LIG 1 -4.160 -2.179 -1.325 0.00 0.00 +0.178 A ATOM 33 CL LIG 1 -4.315 -3.737 -2.046 0.00 0.00 -0.058 Cl ATOM 34 N LIG 1 -2.944 -1.955 -0.809 0.00 0.00 -0.199 NA BRANCH 30 35 ATOM 35 N LIG 1 -5.904 0.957 -0.640 0.00 0.00 -0.308 N ATOM 36 C LIG 1 -6.236 1.487 -1.985 0.00 0.00 +0.134 C ATOM 37 C LIG 1 -7.360 2.530 -1.864 0.00 0.00 +0.178 C ATOM 38 O LIG 1 -7.003 3.593 -0.964 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -6.721 3.063 0.342 0.00 0.00 +0.178 C ATOM 40 C LIG 1 -5.564 2.053 0.295 0.00 0.00 +0.134 C ENDBRANCH 30 35 BRANCH 31 41 ATOM 41 O LIG 1 -6.428 -1.611 -1.818 0.00 0.00 -0.489 OA ATOM 42 C LIG 1 -7.363 -1.921 -0.782 0.00 0.00 +0.277 C ENDBRANCH 31 41 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6