REMARK Name = BDB032722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.247 -0.924 0.984 0.00 0.00 -0.445 OA ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.678 -0.162 1.731 0.00 0.00 -0.251 N ATOM 3 H LIG 1 1.008 0.326 2.310 0.00 0.00 +0.158 HD ATOM 4 C LIG 1 1.099 -1.000 0.822 0.00 0.00 +0.405 C ATOM 5 O LIG 1 1.647 -1.712 -0.005 0.00 0.00 -0.226 OA BRANCH 2 10 ATOM 6 C LIG 1 7.172 1.099 2.788 0.00 0.00 +0.047 C ATOM 7 C LIG 1 5.755 0.708 2.478 0.00 0.00 -0.011 A ATOM 8 C LIG 1 5.428 -0.198 1.448 0.00 0.00 -0.026 A ATOM 9 C LIG 1 4.070 -0.499 1.201 0.00 0.00 +0.028 A ATOM 10 C LIG 1 3.043 0.096 1.939 0.00 0.00 +0.039 A ATOM 11 C LIG 1 3.377 1.005 2.942 0.00 0.00 +0.062 A ATOM 12 C LIG 1 4.713 1.302 3.197 0.00 0.00 +0.128 A ATOM 13 F LIG 1 4.989 2.188 4.167 0.00 0.00 -0.205 F BRANCH 8 14 ATOM 14 C LIG 1 6.485 -0.875 0.590 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 N LIG 1 7.266 0.069 -0.221 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 6.489 0.677 -1.324 0.00 0.00 +0.113 C ATOM 17 C LIG 1 6.767 0.038 -2.694 0.00 0.00 +0.175 C ATOM 18 O LIG 1 8.145 0.116 -3.085 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 9.046 0.146 -1.968 0.00 0.00 +0.175 C ATOM 20 C LIG 1 8.486 -0.585 -0.740 0.00 0.00 +0.113 C ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 2 10 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.986 -1.756 0.085 0.00 0.00 +0.269 C BRANCH 21 22 ATOM 22 C LIG 1 -2.452 -1.534 0.360 0.00 0.00 -0.010 A ATOM 23 C LIG 1 -3.219 -0.726 -0.492 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.552 -0.542 -0.175 0.00 0.00 +0.042 A ATOM 25 C LIG 1 -5.569 0.239 -0.887 0.00 0.00 +0.248 C ATOM 26 N LIG 1 -6.728 0.177 -0.127 0.00 0.00 -0.282 N ATOM 27 C LIG 1 -6.595 -0.749 0.990 0.00 0.00 +0.144 C ATOM 28 O LIG 1 -5.387 0.805 -1.947 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -5.152 -1.120 0.941 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -4.411 -1.917 1.794 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -3.056 -2.117 1.501 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 -8.038 0.631 -0.583 0.00 0.00 +0.163 C ATOM 33 C LIG 1 -8.645 -0.352 -1.597 0.00 0.00 +0.240 C ATOM 34 O LIG 1 -8.441 -1.566 -1.571 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 -9.552 0.180 -2.484 0.00 0.00 -0.255 N ATOM 36 H LIG 1 -9.981 -0.476 -3.122 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 -10.049 1.459 -2.514 0.00 0.00 +0.219 C ATOM 38 O LIG 1 -10.983 1.758 -3.253 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 -9.457 2.441 -1.530 0.00 0.00 +0.098 C ATOM 40 C LIG 1 -8.038 2.052 -1.147 0.00 0.00 +0.041 C ENDBRANCH 26 32 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7