REMARK Name = BDB052129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.940 -1.221 -0.111 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.508 -0.688 -1.301 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.273 -1.490 -2.240 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.129 -0.744 -3.570 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -0.048 0.712 -3.152 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.849 0.610 -1.862 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.754 -2.413 0.163 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.712 -1.542 -1.776 0.00 0.00 +0.100 A ATOM 9 S LIG 1 2.548 -3.041 -1.729 0.00 0.00 -0.070 S ATOM 10 C LIG 1 3.947 -2.248 -1.112 0.00 0.00 +0.040 A ATOM 11 C LIG 1 3.688 -0.881 -0.992 0.00 0.00 +0.086 A ATOM 12 C LIG 1 4.710 -0.030 -0.492 0.00 0.00 +0.010 A ATOM 13 C LIG 1 5.953 -0.595 -0.146 0.00 0.00 +0.011 A ATOM 14 C LIG 1 6.184 -1.960 -0.278 0.00 0.00 +0.002 A ATOM 15 C LIG 1 5.187 -2.808 -0.761 0.00 0.00 +0.017 A ATOM 16 N LIG 1 2.415 -0.495 -1.393 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 4.447 1.408 -0.357 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.286 2.045 0.888 0.00 0.00 +0.049 A ATOM 19 CL LIG 1 4.354 1.170 2.381 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 4.049 3.423 0.964 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.961 4.186 -0.199 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.110 3.575 -1.440 0.00 0.00 +0.001 A ATOM 23 C LIG 1 4.350 2.201 -1.517 0.00 0.00 +0.010 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.707 -0.311 0.878 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -0.898 -0.164 2.195 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -1.719 0.468 3.337 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -1.976 1.958 3.130 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.670 2.723 2.948 0.00 0.00 +0.000 C ATOM 29 C LIG 1 0.174 2.138 1.822 0.00 0.00 +0.000 C ATOM 30 C LIG 1 0.405 0.637 1.999 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -4.058 -0.818 0.306 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -2.962 -1.033 1.115 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.840 -1.962 1.501 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.103 0.120 -0.492 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -5.262 -1.773 0.539 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -4.871 -3.245 0.665 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -5.971 -2.105 -1.804 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -6.303 -1.545 -0.497 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.382 -0.529 -0.609 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7