REMARK Name = BDB046805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.225 -1.959 0.595 0.00 0.00 +0.153 A ATOM 2 C LIG 1 2.115 -2.650 1.462 0.00 0.00 +0.092 A ATOM 3 C LIG 1 3.024 -3.591 0.967 0.00 0.00 +0.056 A ATOM 4 C LIG 1 3.018 -3.808 -0.393 0.00 0.00 +0.072 A ATOM 5 N LIG 1 3.801 -4.668 -1.172 0.00 0.00 -0.295 N ATOM 6 C LIG 1 3.439 -4.523 -2.529 0.00 0.00 +0.330 A ATOM 7 N LIG 1 2.410 -3.553 -2.557 0.00 0.00 -0.295 N ATOM 8 C LIG 1 1.735 -3.088 -3.733 0.00 0.00 +0.154 C ATOM 9 O LIG 1 3.918 -5.112 -3.485 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 4.822 -5.543 -0.669 0.00 0.00 +0.154 C ATOM 11 C LIG 1 2.155 -3.118 -1.250 0.00 0.00 +0.073 A ATOM 12 C LIG 1 1.253 -2.183 -0.787 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 2.125 -2.328 2.858 0.00 0.00 -0.213 N ATOM 14 H LIG 1 1.246 -1.951 3.219 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 3.436 -1.427 3.449 0.00 0.00 +0.073 S ATOM 16 O LIG 1 3.056 -0.969 4.768 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 4.657 -2.175 3.234 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 3.464 -0.006 2.378 0.00 0.00 +0.112 A ATOM 19 C LIG 1 2.579 1.050 2.623 0.00 0.00 +0.078 A ATOM 20 C LIG 1 2.555 2.147 1.758 0.00 0.00 +0.163 A ATOM 21 C LIG 1 3.446 2.193 0.661 0.00 0.00 +0.162 A ATOM 22 C LIG 1 4.348 1.142 0.453 0.00 0.00 +0.051 A ATOM 23 C LIG 1 4.361 0.042 1.311 0.00 0.00 +0.032 A BRANCH 20 24 ATOM 24 O LIG 1 1.694 3.209 1.879 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 0.833 3.237 3.010 0.00 0.00 +0.277 C ENDBRANCH 20 24 BRANCH 21 26 ATOM 26 O LIG 1 3.346 3.299 -0.146 0.00 0.00 -0.491 OA ATOM 27 C LIG 1 4.283 3.428 -1.206 0.00 0.00 +0.277 C ENDBRANCH 21 26 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 28 ATOM 28 O LIG 1 0.409 -1.018 1.200 0.00 0.00 -0.454 OA BRANCH 28 31 ATOM 29 C LIG 1 -2.993 -1.259 -0.182 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -1.781 -1.640 0.399 0.00 0.00 +0.092 A ATOM 31 C LIG 1 -0.775 -0.695 0.589 0.00 0.00 +0.135 A ATOM 32 C LIG 1 -0.984 0.636 0.238 0.00 0.00 +0.092 A ATOM 33 C LIG 1 -2.196 1.027 -0.334 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -3.198 0.075 -0.551 0.00 0.00 +0.091 A BRANCH 29 35 ATOM 35 O LIG 1 -3.888 -2.283 -0.338 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.183 -1.958 -0.842 0.00 0.00 +0.229 C BRANCH 36 38 ATOM 37 C LIG 1 -6.265 -3.824 0.492 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -6.025 -3.233 -0.892 0.00 0.00 +0.038 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 29 35 BRANCH 33 39 ATOM 39 O LIG 1 -2.270 2.357 -0.641 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 -3.536 2.869 -1.054 0.00 0.00 +0.229 C BRANCH 40 41 ATOM 41 C LIG 1 -3.417 4.384 -1.228 0.00 0.00 +0.042 C BRANCH 41 42 ATOM 42 C LIG 1 -3.072 5.090 0.089 0.00 0.00 +0.018 C BRANCH 42 43 ATOM 43 C LIG 1 -3.091 6.618 -0.020 0.00 0.00 +0.078 C BRANCH 43 44 ATOM 44 N LIG 1 -2.066 7.143 -0.913 0.00 0.00 -0.330 NA ATOM 45 H LIG 1 -1.152 6.782 -0.636 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 -2.221 6.805 -1.861 0.00 0.00 +0.118 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 16