REMARK Name = BDB016909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.178 1.233 0.793 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.620 -0.043 0.603 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.277 0.160 0.501 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.983 -0.593 0.327 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.986 0.519 0.525 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.339 1.786 0.684 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.829 2.895 0.818 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.070 1.488 0.686 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.226 2.159 0.879 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.370 0.324 0.578 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.263 1.337 0.611 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -5.631 1.077 0.628 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -6.161 -0.200 0.605 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -7.473 -0.134 0.581 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -7.828 1.192 0.598 0.00 0.00 -0.128 NA ATOM 16 C LIG 1 -5.260 -1.309 0.616 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -5.746 -2.736 0.648 0.00 0.00 +0.047 C ATOM 18 C LIG 1 -6.724 1.916 0.643 0.00 0.00 +0.204 A ATOM 19 C LIG 1 -3.932 -1.036 0.612 0.00 0.00 +0.032 A BRANCH 18 20 ATOM 20 C LIG 1 -6.616 3.390 0.675 0.00 0.00 +0.408 C ATOM 21 F LIG 1 -5.745 3.803 1.636 0.00 0.00 -0.201 F ATOM 22 F LIG 1 -7.803 3.986 0.970 0.00 0.00 -0.201 F ENDBRANCH 18 20 ENDBRANCH 5 10 BRANCH 4 23 ATOM 23 C LIG 1 -1.101 -1.247 -1.042 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -1.258 -2.642 -1.144 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.375 -3.259 -2.392 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.333 -2.490 -3.553 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -1.470 -3.253 -5.088 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -1.177 -1.110 -3.476 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.063 -0.491 -2.228 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 33 ATOM 30 C LIG 1 6.195 2.170 1.422 0.00 0.00 +0.321 A ATOM 31 N LIG 1 5.901 1.557 0.266 0.00 0.00 -0.159 NA ATOM 32 C LIG 1 4.597 1.272 0.063 0.00 0.00 +0.231 A ATOM 33 C LIG 1 3.593 1.540 0.976 0.00 0.00 +0.097 A ATOM 34 C LIG 1 4.022 2.194 2.112 0.00 0.00 +0.133 A ATOM 35 N LIG 1 5.310 2.503 2.369 0.00 0.00 -0.202 NA BRANCH 30 37 ATOM 36 C LIG 1 8.398 2.225 0.650 0.00 0.00 +0.280 C ATOM 37 O LIG 1 7.501 2.488 1.720 0.00 0.00 -0.466 OA ENDBRANCH 30 37 BRANCH 32 38 ATOM 38 O LIG 1 4.237 0.659 -1.123 0.00 0.00 -0.479 OA ATOM 39 C LIG 1 5.295 0.587 -2.075 0.00 0.00 +0.279 C ENDBRANCH 32 38 ENDBRANCH 1 33 BRANCH 2 40 ATOM 40 C LIG 1 2.342 -1.312 0.650 0.00 0.00 +0.083 C ATOM 41 C LIG 1 1.807 -2.249 1.736 0.00 0.00 +0.030 C ATOM 42 C LIG 1 2.405 -2.013 -0.705 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 7