REMARK Name = BDB061759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.361 -0.812 -3.164 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.342 0.015 -3.963 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 -0.153 1.192 -3.320 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 -0.719 1.023 -2.020 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 -1.974 0.146 -1.990 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 -2.335 -0.117 -0.631 0.00 0.00 -0.374 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.362 -1.111 -0.544 0.00 0.00 +0.201 C BRANCH 7 8 ATOM 8 C LIG 1 -3.687 -1.361 0.927 0.00 0.00 +0.260 C BRANCH 8 9 ATOM 9 O LIG 1 -4.570 -0.348 1.440 0.00 0.00 -0.462 OA BRANCH 9 10 ATOM 10 C LIG 1 -5.895 -0.550 1.172 0.00 0.00 +0.313 C ATOM 11 O LIG 1 -6.332 -1.520 0.565 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.714 0.579 1.781 0.00 0.00 +0.129 C BRANCH 12 13 ATOM 13 C LIG 1 -7.932 0.956 0.904 0.00 0.00 +0.187 C ATOM 14 C LIG 1 -7.542 1.396 -0.474 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -8.468 1.896 -1.378 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -7.692 2.308 -2.455 0.00 0.00 +0.135 A ATOM 17 N LIG 1 -6.420 2.080 -2.197 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 -8.190 2.844 -3.743 0.00 0.00 +0.088 C ATOM 19 C LIG 1 -9.841 1.980 -1.119 0.00 0.00 +0.097 A ATOM 20 S LIG 1 -10.767 3.197 -1.832 0.00 0.00 -0.075 S ATOM 21 C LIG 1 -12.128 2.814 -0.881 0.00 0.00 -0.008 A ATOM 22 C LIG 1 -11.891 1.736 -0.040 0.00 0.00 -0.029 A ATOM 23 C LIG 1 -12.894 1.227 0.953 0.00 0.00 +0.045 C ATOM 24 C LIG 1 -13.374 3.630 -1.009 0.00 0.00 +0.052 C ATOM 25 C LIG 1 -10.563 1.178 -0.251 0.00 0.00 +0.035 A ATOM 26 C LIG 1 -10.042 -0.065 0.333 0.00 0.00 +0.076 C ATOM 27 N LIG 1 -6.325 1.519 -0.960 0.00 0.00 -0.132 NA ATOM 28 N LIG 1 -8.876 -0.158 0.863 0.00 0.00 -0.271 NA BRANCH 26 29 ATOM 29 C LIG 1 -10.888 -1.301 0.272 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -11.794 -1.519 -0.775 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -12.555 -2.692 -0.814 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -12.396 -3.655 0.180 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -13.333 -5.096 0.124 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -11.484 -3.460 1.215 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -10.727 -2.286 1.258 0.00 0.00 +0.011 A ENDBRANCH 26 29 ENDBRANCH 12 13 BRANCH 12 37 ATOM 36 C LIG 1 -6.001 0.154 4.204 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -7.155 0.205 3.210 0.00 0.00 +0.014 C ENDBRANCH 12 37 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 O LIG 1 2.564 -0.062 -2.978 0.00 0.00 -0.368 OA BRANCH 38 39 ATOM 39 C LIG 1 3.494 -0.710 -2.125 0.00 0.00 +0.255 C BRANCH 39 40 ATOM 40 C LIG 1 3.244 -0.583 -0.610 0.00 0.00 +0.239 C ATOM 41 N LIG 1 4.322 -0.978 0.162 0.00 0.00 -0.302 N ATOM 42 H LIG 1 5.084 -1.455 -0.293 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 2.188 -0.190 -0.127 0.00 0.00 -0.273 OA BRANCH 41 44 ATOM 44 C LIG 1 4.261 -0.977 1.632 0.00 0.00 +0.164 C BRANCH 44 45 ATOM 45 C LIG 1 5.519 -0.326 2.278 0.00 0.00 +0.237 C ATOM 46 N LIG 1 6.789 -0.564 1.784 0.00 0.00 -0.286 N ATOM 47 C LIG 1 7.938 0.019 2.506 0.00 0.00 +0.164 C ATOM 48 C LIG 1 9.166 -0.751 1.995 0.00 0.00 +0.065 C ATOM 49 C LIG 1 8.600 -2.066 1.496 0.00 0.00 +0.134 C ATOM 50 C LIG 1 7.226 -1.673 0.949 0.00 0.00 +0.140 C ATOM 51 O LIG 1 5.377 0.376 3.287 0.00 0.00 -0.274 OA BRANCH 47 52 ATOM 52 C LIG 1 8.162 1.517 2.215 0.00 0.00 +0.234 C ATOM 53 N LIG 1 7.537 1.969 1.073 0.00 0.00 -0.310 N ATOM 54 H LIG 1 6.934 1.321 0.588 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 8.967 2.190 2.856 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 7.946 3.179 0.401 0.00 0.00 +0.139 C BRANCH 56 57 ATOM 57 C LIG 1 9.130 2.888 -0.492 0.00 0.00 -0.030 A ATOM 58 C LIG 1 10.396 3.392 -0.166 0.00 0.00 +0.006 A ATOM 59 C LIG 1 11.514 3.063 -0.940 0.00 0.00 +0.009 A ATOM 60 C LIG 1 11.395 2.207 -2.043 0.00 0.00 -0.010 A ATOM 61 C LIG 1 10.124 1.717 -2.377 0.00 0.00 +0.009 A ATOM 62 C LIG 1 9.001 2.062 -1.615 0.00 0.00 +0.006 A BRANCH 60 63 ATOM 63 C LIG 1 12.588 1.823 -2.806 0.00 0.00 +0.042 A ATOM 64 C LIG 1 13.818 1.339 -2.371 0.00 0.00 +0.053 A ATOM 65 C LIG 1 14.233 1.058 -0.969 0.00 0.00 +0.067 C ATOM 66 N LIG 1 14.749 1.104 -3.375 0.00 0.00 -0.252 NA ATOM 67 C LIG 1 14.224 1.396 -4.543 0.00 0.00 +0.156 A ATOM 68 S LIG 1 12.610 1.964 -4.526 0.00 0.00 -0.075 S ENDBRANCH 60 63 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 47 52 BRANCH 49 69 ATOM 69 O LIG 1 8.445 -2.985 2.571 0.00 0.00 -0.390 OA ATOM 70 H LIG 1 9.322 -3.135 2.969 0.00 0.00 +0.210 HD ENDBRANCH 49 69 ENDBRANCH 44 45 BRANCH 44 71 ATOM 71 C LIG 1 3.790 -2.346 2.264 0.00 0.00 -0.011 C ATOM 72 C LIG 1 2.364 -2.155 2.834 0.00 0.00 +0.013 C ATOM 73 C LIG 1 3.720 -3.500 1.239 0.00 0.00 +0.013 C ATOM 74 C LIG 1 4.682 -2.812 3.434 0.00 0.00 +0.013 C ENDBRANCH 44 71 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 24