REMARK Name = BDB021116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.544 2.117 0.368 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.054 1.995 0.047 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 0.413 3.140 -0.851 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.935 3.243 -1.006 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 2.608 2.017 -1.634 0.00 0.00 +0.002 C BRANCH 5 6 ATOM 6 C LIG 1 3.170 0.995 -0.636 0.00 0.00 +0.019 C BRANCH 6 7 ATOM 7 C LIG 1 4.309 1.499 0.253 0.00 0.00 +0.104 C BRANCH 7 8 ATOM 8 N LIG 1 5.503 1.813 -0.498 0.00 0.00 -0.313 N ATOM 9 H LIG 1 6.086 1.035 -0.816 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 5.859 3.093 -0.860 0.00 0.00 +0.251 C ATOM 11 O LIG 1 5.214 4.093 -0.552 0.00 0.00 -0.272 OA BRANCH 10 12 ATOM 12 C LIG 1 7.180 3.188 -1.623 0.00 0.00 +0.324 C BRANCH 12 13 ATOM 13 O LIG 1 7.301 2.115 -2.559 0.00 0.00 -0.482 OA BRANCH 13 14 ATOM 14 C LIG 1 8.600 1.744 -2.729 0.00 0.00 +0.134 A ATOM 15 C LIG 1 9.065 0.557 -2.204 0.00 0.00 +0.091 A ATOM 16 C LIG 1 8.414 -0.443 -1.363 0.00 0.00 +0.258 C ATOM 17 N LIG 1 9.335 -1.432 -1.136 0.00 0.00 -0.222 N ATOM 18 C LIG 1 10.543 -1.121 -1.694 0.00 0.00 +0.255 C ATOM 19 O LIG 1 11.598 -1.720 -1.622 0.00 0.00 -0.270 OA ATOM 20 O LIG 1 7.271 -0.359 -0.949 0.00 0.00 -0.269 OA ATOM 21 C LIG 1 10.367 0.143 -2.406 0.00 0.00 +0.053 A ATOM 22 C LIG 1 11.267 0.882 -3.151 0.00 0.00 +0.014 A ATOM 23 C LIG 1 10.806 2.081 -3.707 0.00 0.00 +0.004 A ATOM 24 C LIG 1 9.478 2.508 -3.502 0.00 0.00 +0.046 A BRANCH 17 25 ATOM 25 C LIG 1 9.094 -2.531 -0.210 0.00 0.00 +0.171 C ATOM 26 C LIG 1 9.701 -2.167 1.151 0.00 0.00 +0.240 C ATOM 27 O LIG 1 9.752 -1.019 1.588 0.00 0.00 -0.273 OA ATOM 28 N LIG 1 10.156 -3.221 1.894 0.00 0.00 -0.255 N ATOM 29 H LIG 1 10.467 -2.977 2.826 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 10.914 -4.224 1.353 0.00 0.00 +0.219 C ATOM 31 O LIG 1 11.691 -4.869 2.052 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 10.834 -4.404 -0.143 0.00 0.00 +0.098 C ATOM 33 C LIG 1 9.513 -3.913 -0.715 0.00 0.00 +0.041 C ENDBRANCH 17 25 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -2.040 0.922 1.179 0.00 0.00 +0.104 C BRANCH 34 36 ATOM 35 C LIG 1 -4.480 0.936 0.794 0.00 0.00 +0.246 C ATOM 36 N LIG 1 -3.402 1.112 1.631 0.00 0.00 -0.311 N ATOM 37 H LIG 1 -3.561 1.320 2.606 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -4.383 0.584 -0.375 0.00 0.00 -0.270 OA BRANCH 35 48 ATOM 39 C LIG 1 -9.046 -0.628 -0.504 0.00 0.00 +0.184 C ATOM 40 C LIG 1 -9.865 -0.350 0.715 0.00 0.00 +0.164 A ATOM 41 N LIG 1 -9.365 0.355 1.798 0.00 0.00 -0.275 N ATOM 42 C LIG 1 -10.466 0.506 2.634 0.00 0.00 +0.135 A ATOM 43 N LIG 1 -11.523 -0.051 2.078 0.00 0.00 -0.134 NA ATOM 44 C LIG 1 -10.470 1.106 3.990 0.00 0.00 +0.088 C ATOM 45 C LIG 1 -8.046 0.816 1.890 0.00 0.00 +0.097 A ATOM 46 S LIG 1 -7.705 2.213 2.772 0.00 0.00 -0.074 S ATOM 47 C LIG 1 -6.096 2.269 2.202 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -5.785 1.157 1.427 0.00 0.00 +0.058 A ATOM 49 C LIG 1 -5.252 3.454 2.557 0.00 0.00 +0.052 C ATOM 50 C LIG 1 -6.937 0.276 1.262 0.00 0.00 +0.044 A ATOM 51 C LIG 1 -6.926 -1.025 0.576 0.00 0.00 +0.077 C ATOM 52 N LIG 1 -11.150 -0.579 0.880 0.00 0.00 -0.132 NA ATOM 53 N LIG 1 -7.864 -1.427 -0.206 0.00 0.00 -0.271 NA BRANCH 51 54 ATOM 54 C LIG 1 -5.789 -1.959 0.833 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -5.296 -2.734 -0.225 0.00 0.00 +0.011 A ATOM 56 C LIG 1 -4.236 -3.618 -0.012 0.00 0.00 +0.020 A ATOM 57 C LIG 1 -3.680 -3.736 1.261 0.00 0.00 +0.041 A ATOM 58 CL LIG 1 -2.370 -4.822 1.524 0.00 0.00 -0.084 Cl ATOM 59 C LIG 1 -4.180 -2.986 2.326 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -5.240 -2.100 2.115 0.00 0.00 +0.011 A ENDBRANCH 51 54 BRANCH 39 61 ATOM 61 C LIG 1 -9.849 -1.322 -1.609 0.00 0.00 +0.155 C BRANCH 61 62 ATOM 62 C LIG 1 -10.479 -2.633 -1.191 0.00 0.00 +0.309 C ATOM 63 O LIG 1 -9.941 -3.514 -0.536 0.00 0.00 -0.251 OA BRANCH 62 65 ATOM 64 C LIG 1 -12.427 -3.921 -1.375 0.00 0.00 +0.280 C ATOM 65 O LIG 1 -11.733 -2.724 -1.728 0.00 0.00 -0.468 OA ENDBRANCH 62 65 ENDBRANCH 61 62 ENDBRANCH 39 61 ENDBRANCH 35 48 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 18