REMARK Name = BDB033979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.765 -1.580 -0.700 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.309 -2.199 0.620 0.00 0.00 +0.023 C ATOM 3 C LIG 1 2.844 -2.247 0.691 0.00 0.00 +0.034 C ATOM 4 C LIG 1 3.431 -3.219 -0.329 0.00 0.00 +0.160 C ATOM 5 O LIG 1 2.522 -4.263 -0.691 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 1.764 -4.719 0.423 0.00 0.00 +0.160 C ATOM 7 C LIG 1 0.780 -3.627 0.859 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.589 -0.862 -0.435 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.704 -1.676 -0.424 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.561 -2.675 -0.371 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.667 0.344 -0.182 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.959 -1.176 0.133 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -2.769 -1.234 1.661 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -2.446 -0.010 2.221 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -2.241 0.767 1.598 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.769 -2.289 2.296 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.080 0.084 3.615 0.00 0.00 +0.141 C BRANCH 17 18 ATOM 18 C LIG 1 -1.549 1.441 3.971 0.00 0.00 -0.012 A ATOM 19 C LIG 1 -2.125 2.189 4.991 0.00 0.00 +0.115 A ATOM 20 N LIG 1 -1.684 3.404 5.385 0.00 0.00 -0.263 NA ATOM 21 C LIG 1 -0.611 3.900 4.739 0.00 0.00 +0.111 A ATOM 22 C LIG 1 0.036 3.240 3.710 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.436 1.990 3.325 0.00 0.00 +0.008 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -4.133 -2.047 -0.314 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 -5.477 -1.465 0.141 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -6.656 -2.309 -0.353 0.00 0.00 +0.015 C BRANCH 26 27 ATOM 27 C LIG 1 -7.987 -1.711 0.104 0.00 0.00 +0.077 C BRANCH 27 28 ATOM 28 N LIG 1 -9.110 -2.520 -0.340 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 -9.096 -2.605 -1.353 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 -9.014 -3.467 0.020 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 32 ATOM 31 C LIG 1 1.597 -0.152 -2.536 0.00 0.00 +0.234 C ATOM 32 N LIG 1 1.653 -0.539 -1.217 0.00 0.00 -0.302 N ATOM 33 H LIG 1 1.906 0.193 -0.550 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 0.951 -0.778 -3.383 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 2.409 1.114 -2.897 0.00 0.00 +0.165 C BRANCH 35 37 ATOM 36 C LIG 1 3.307 1.918 -5.063 0.00 0.00 +0.213 C ATOM 37 N LIG 1 2.354 1.225 -4.361 0.00 0.00 -0.304 N ATOM 38 H LIG 1 1.765 0.542 -4.836 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 4.165 2.594 -4.518 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 4.350 2.330 -7.313 0.00 0.00 +0.013 C ATOM 41 C LIG 1 3.147 1.800 -6.559 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 1.844 2.374 -2.217 0.00 0.00 +0.094 C BRANCH 42 43 ATOM 43 C LIG 1 2.450 2.610 -0.861 0.00 0.00 +0.082 A ATOM 44 S LIG 1 3.071 4.154 -0.438 0.00 0.00 -0.072 S ATOM 45 C LIG 1 3.502 3.566 1.116 0.00 0.00 +0.041 A ATOM 46 C LIG 1 3.136 2.220 1.207 0.00 0.00 +0.079 A ATOM 47 C LIG 1 3.398 1.522 2.403 0.00 0.00 +0.030 A ATOM 48 C LIG 1 4.017 2.186 3.468 0.00 0.00 +0.022 A ATOM 49 C LIG 1 4.370 3.532 3.349 0.00 0.00 +0.042 A ATOM 50 CL LIG 1 5.129 4.330 4.676 0.00 0.00 -0.084 Cl ATOM 51 C LIG 1 4.122 4.247 2.177 0.00 0.00 +0.037 A ATOM 52 N LIG 1 2.533 1.692 0.079 0.00 0.00 -0.244 NA ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 1 32 TORSDOF 17