REMARK Name = BDB033213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.786 -0.098 2.200 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.379 -0.234 2.464 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.142 0.280 1.021 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.944 1.350 0.866 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.188 0.735 0.228 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.915 0.282 -1.148 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.565 -0.285 -1.315 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.017 -0.847 -0.020 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.565 0.877 1.172 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.094 0.309 2.904 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.785 -0.066 3.198 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.428 -0.445 4.447 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.385 -0.446 5.385 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.669 -0.116 5.204 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.000 0.238 3.946 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.454 0.631 1.621 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.551 1.520 0.878 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.294 1.708 1.464 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.872 2.997 1.806 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.729 4.079 1.595 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.992 3.868 1.043 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.806 4.914 0.853 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.418 2.596 0.684 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.646 -0.414 -0.668 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -7.018 0.166 0.551 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.716 -0.370 1.407 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.579 -1.968 -1.024 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.059 -1.809 -0.943 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.441 -2.802 0.045 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -5.838 0.290 -1.694 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -4.486 -0.389 -1.924 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -6.610 0.467 -3.002 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.956 -0.636 -1.659 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.406 -0.081 -1.626 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.947 -0.141 -0.292 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.782 -1.277 -0.056 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.076 -1.133 -0.879 0.00 0.00 +0.103 C ATOM 38 C LIG 1 6.772 -0.644 -2.306 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.296 -0.814 -2.647 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.959 -0.115 -0.245 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 7.415 0.674 0.120 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 9.002 -0.639 0.958 0.00 0.00 +0.097 S ATOM 43 O LIG 1 9.232 0.503 1.809 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 8.518 -1.900 1.468 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 10.375 -0.911 0.066 0.00 0.00 -0.167 NA ATOM 46 C LIG 1 10.615 -1.897 -1.012 0.00 0.00 +0.112 C ATOM 47 C LIG 1 11.806 -1.047 -1.496 0.00 0.00 +0.034 C ATOM 48 C LIG 1 11.169 0.095 -0.683 0.00 0.00 +0.112 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11