REMARK Name = BDB037058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.658 0.629 -1.322 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.121 0.842 -1.352 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -2.876 1.386 -1.114 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.804 2.282 -0.648 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -4.297 -0.278 -1.822 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -5.274 1.752 -0.998 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -11.014 0.034 -2.552 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -9.959 0.400 -1.557 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -8.899 -0.371 -1.099 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -8.615 -1.756 -1.602 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -8.113 0.338 -0.094 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.025 -0.233 0.710 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -5.928 0.376 0.976 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -5.569 1.707 0.500 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -6.545 2.749 0.931 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -7.907 2.696 0.679 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -8.379 3.909 1.176 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -9.795 4.341 1.258 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -7.373 4.615 1.653 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -6.230 3.893 1.499 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -8.548 1.648 0.008 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -9.958 1.957 -0.869 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -7.211 -1.593 1.297 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -6.113 -2.464 1.344 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -6.252 -3.735 1.906 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -7.482 -4.129 2.429 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -7.654 -5.694 3.123 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -8.576 -3.263 2.399 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -8.442 -1.992 1.836 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -1.283 -0.166 -0.072 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.050 -1.057 -0.257 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.230 -0.350 -0.715 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.708 0.738 0.251 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 2.952 1.480 -0.249 0.00 0.00 +0.009 C BRANCH 34 35 ATOM 35 C LIG 1 4.222 0.629 -0.245 0.00 0.00 +0.096 C BRANCH 35 36 ATOM 36 C LIG 1 5.444 1.428 -0.681 0.00 0.00 +0.217 C ATOM 37 N LIG 1 6.618 0.719 -0.474 0.00 0.00 -0.285 N ATOM 38 H LIG 1 6.525 -0.182 -0.024 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 5.344 2.548 -1.168 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 7.936 1.127 -0.779 0.00 0.00 +0.035 A ATOM 41 C LIG 1 8.970 0.244 -0.412 0.00 0.00 +0.051 A ATOM 42 C LIG 1 10.294 0.619 -0.696 0.00 0.00 +0.071 A ATOM 43 C LIG 1 10.604 1.823 -1.326 0.00 0.00 +0.089 A ATOM 44 N LIG 1 11.957 1.961 -1.496 0.00 0.00 -0.236 NA ATOM 45 C LIG 1 12.482 0.881 -0.970 0.00 0.00 +0.201 A ATOM 46 C LIG 1 9.570 2.693 -1.692 0.00 0.00 +0.032 A ATOM 47 N LIG 1 11.523 0.033 -0.482 0.00 0.00 -0.318 N ATOM 48 C LIG 1 8.243 2.333 -1.413 0.00 0.00 +0.025 A BRANCH 47 49 ATOM 49 C LIG 1 11.810 -1.280 0.083 0.00 0.00 +0.175 C ATOM 50 C LIG 1 11.220 -1.463 1.474 0.00 0.00 +0.242 C ATOM 51 O LIG 1 11.120 -0.561 2.301 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 10.855 -2.745 1.817 0.00 0.00 -0.255 N ATOM 53 H LIG 1 10.493 -2.863 2.756 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 11.073 -3.904 1.115 0.00 0.00 +0.219 C ATOM 55 O LIG 1 10.821 -5.000 1.604 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 11.707 -3.752 -0.246 0.00 0.00 +0.099 C ATOM 57 C LIG 1 11.371 -2.403 -0.860 0.00 0.00 +0.044 C ENDBRANCH 47 49 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 13