REMARK Name = BDB001416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.974 1.335 2.589 0.00 0.00 +0.109 A ATOM 2 C LIG 1 1.478 2.400 1.831 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.236 2.277 1.201 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -0.523 1.107 1.337 0.00 0.00 +0.086 A ATOM 5 C LIG 1 -0.012 0.051 2.106 0.00 0.00 +0.031 A ATOM 6 C LIG 1 1.227 0.165 2.741 0.00 0.00 +0.031 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 3.535 1.496 3.419 0.00 0.00 +0.075 S ATOM 8 O LIG 1 3.580 0.588 4.541 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 3.782 2.913 3.601 0.00 0.00 -0.150 OA BRANCH 7 11 ATOM 10 C LIG 1 4.750 -0.283 1.763 0.00 0.00 +0.263 C ATOM 11 N LIG 1 4.634 1.018 2.264 0.00 0.00 -0.181 N ATOM 12 H LIG 1 5.306 1.748 2.063 0.00 0.00 +0.177 HD ATOM 13 O LIG 1 4.000 -1.193 2.077 0.00 0.00 -0.269 OA BRANCH 10 17 ATOM 14 C LIG 1 7.936 -1.063 -1.029 0.00 0.00 +0.121 A ATOM 15 C LIG 1 7.321 -2.094 -0.317 0.00 0.00 +0.046 A ATOM 16 C LIG 1 6.285 -1.824 0.582 0.00 0.00 +0.016 A ATOM 17 C LIG 1 5.848 -0.509 0.781 0.00 0.00 +0.038 A ATOM 18 C LIG 1 6.455 0.525 0.056 0.00 0.00 +0.016 A ATOM 19 C LIG 1 7.494 0.246 -0.845 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 8.926 -1.475 -1.874 0.00 0.00 -0.489 OA BRANCH 20 22 ATOM 21 C LIG 1 9.145 -0.108 -3.860 0.00 0.00 +0.051 C ATOM 22 C LIG 1 9.754 -0.500 -2.517 0.00 0.00 +0.167 C ATOM 23 C LIG 1 11.116 -1.155 -2.734 0.00 0.00 +0.051 C ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 10 17 ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 N LIG 1 -1.752 1.006 0.656 0.00 0.00 -0.149 NA ATOM 25 N LIG 1 -2.685 0.790 1.460 0.00 0.00 -0.138 NA BRANCH 25 26 ATOM 26 C LIG 1 -3.936 0.661 0.931 0.00 0.00 +0.213 A ATOM 27 C LIG 1 -5.137 0.352 1.763 0.00 0.00 +0.303 A ATOM 28 O LIG 1 -5.093 0.223 2.978 0.00 0.00 -0.263 OA ATOM 29 N LIG 1 -6.239 0.312 0.895 0.00 0.00 -0.208 N ATOM 30 N LIG 1 -5.780 0.537 -0.433 0.00 0.00 -0.212 N ATOM 31 C LIG 1 -4.408 0.765 -0.323 0.00 0.00 +0.246 A BRANCH 29 32 ATOM 32 C LIG 1 -7.597 0.533 1.262 0.00 0.00 +0.068 A ATOM 33 C LIG 1 -8.039 0.293 2.571 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -9.375 0.498 2.935 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -10.295 0.952 1.994 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.878 1.200 0.691 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -8.542 0.992 0.329 0.00 0.00 +0.028 A ENDBRANCH 29 32 BRANCH 30 38 ATOM 38 C LIG 1 -6.203 -0.437 -1.404 0.00 0.00 +0.068 A ATOM 39 C LIG 1 -6.676 -1.715 -1.060 0.00 0.00 +0.028 A ATOM 40 C LIG 1 -7.087 -2.618 -2.046 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -7.033 -2.259 -3.390 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.568 -0.998 -3.753 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -6.157 -0.096 -2.768 0.00 0.00 +0.028 A ENDBRANCH 30 38 BRANCH 31 44 ATOM 44 O LIG 1 -3.637 1.037 -1.429 0.00 0.00 -0.491 OA ATOM 45 H LIG 1 -2.716 1.105 -1.112 0.00 0.00 +0.294 HD ENDBRANCH 31 44 ENDBRANCH 25 26 ENDBRANCH 4 24 TORSDOF 10