REMARK Name = BDB029931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.316 1.995 2.464 0.00 0.00 +0.045 S ATOM 2 O LIG 1 2.103 2.900 3.278 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 0.942 2.335 1.111 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 2.168 0.521 2.402 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 1.972 0.039 1.507 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 3.681 0.674 2.591 0.00 0.00 -0.228 N ATOM 7 H LIG 1 3.966 1.456 3.188 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 4.467 0.267 1.527 0.00 0.00 +0.262 C ATOM 9 O LIG 1 4.002 -0.407 0.610 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 5.896 0.680 1.520 0.00 0.00 +0.075 A ATOM 11 C LIG 1 6.447 1.495 2.507 0.00 0.00 +0.154 A ATOM 12 F LIG 1 5.687 1.946 3.519 0.00 0.00 -0.203 F ATOM 13 C LIG 1 7.793 1.854 2.453 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 8.476 2.860 3.675 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 8.607 1.404 1.411 0.00 0.00 +0.033 A ATOM 16 C LIG 1 8.076 0.585 0.407 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.718 0.228 0.475 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 8.889 0.091 -0.693 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.433 -0.841 -1.598 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 9.423 -1.036 -2.440 0.00 0.00 +0.199 A ATOM 21 N LIG 1 10.503 -0.271 -2.116 0.00 0.00 -0.339 N ATOM 22 C LIG 1 11.755 -0.238 -2.828 0.00 0.00 +0.150 C ATOM 23 C LIG 1 10.183 0.458 -1.003 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -0.143 1.534 3.386 0.00 0.00 +0.191 C BRANCH 24 29 ATOM 25 N LIG 1 -4.131 -1.752 0.143 0.00 0.00 -0.279 N ATOM 26 C LIG 1 -3.071 -0.863 0.220 0.00 0.00 +0.305 C ATOM 27 N LIG 1 -2.721 -0.308 1.430 0.00 0.00 -0.285 N ATOM 28 C LIG 1 -1.605 0.633 1.476 0.00 0.00 +0.114 C ATOM 29 C LIG 1 -0.913 0.355 2.810 0.00 0.00 +0.030 C ATOM 30 C LIG 1 -2.090 -0.040 3.699 0.00 0.00 +0.026 C ATOM 31 C LIG 1 -2.993 -0.830 2.761 0.00 0.00 +0.109 C ATOM 32 O LIG 1 -2.404 -0.603 -0.787 0.00 0.00 -0.252 OA BRANCH 25 33 ATOM 33 C LIG 1 -5.372 -1.658 0.931 0.00 0.00 +0.137 C BRANCH 33 34 ATOM 34 C LIG 1 -6.140 -0.340 0.740 0.00 0.00 +0.178 C BRANCH 34 36 ATOM 35 C LIG 1 -6.268 1.915 1.413 0.00 0.00 +0.194 C ATOM 36 O LIG 1 -5.696 0.641 1.680 0.00 0.00 -0.381 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 25 33 BRANCH 25 37 ATOM 37 C LIG 1 -4.214 -2.565 -1.078 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -5.195 -2.051 -2.110 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -6.431 -2.684 -2.301 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -7.338 -2.195 -3.245 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -7.030 -1.073 -4.017 0.00 0.00 +0.120 A ATOM 42 C LIG 1 -5.802 -0.440 -3.836 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -4.891 -0.928 -2.891 0.00 0.00 +0.009 A BRANCH 41 44 ATOM 44 O LIG 1 -8.007 -0.699 -4.899 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 -7.708 0.396 -5.756 0.00 0.00 +0.277 C ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 12