REMARK Name = BDB013471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.423 1.059 1.705 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.812 2.533 1.937 0.00 0.00 -0.034 A ATOM 3 C LIG 1 0.843 3.466 2.427 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -0.573 3.063 2.745 0.00 0.00 +0.046 C ATOM 5 C LIG 1 1.249 4.809 2.602 0.00 0.00 +0.116 A ATOM 6 N LIG 1 0.539 5.898 3.047 0.00 0.00 -0.129 NA ATOM 7 N LIG 1 1.344 6.951 3.042 0.00 0.00 -0.065 NA ATOM 8 N LIG 1 2.544 6.537 2.600 0.00 0.00 -0.247 N ATOM 9 C LIG 1 3.619 7.486 2.492 0.00 0.00 +0.175 C ATOM 10 C LIG 1 2.548 5.200 2.308 0.00 0.00 +0.089 A ATOM 11 C LIG 1 3.514 4.318 1.832 0.00 0.00 +0.030 A ATOM 12 C LIG 1 3.117 2.987 1.654 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 17 ATOM 13 C LIG 1 -1.975 0.114 -2.981 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -1.131 0.342 -1.757 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -1.381 -0.319 -0.539 0.00 0.00 -0.028 A ATOM 16 C LIG 1 -0.538 -0.068 0.563 0.00 0.00 +0.009 A ATOM 17 C LIG 1 0.525 0.843 0.488 0.00 0.00 -0.039 A ATOM 18 C LIG 1 0.755 1.495 -0.729 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -0.061 1.246 -1.834 0.00 0.00 +0.004 A BRANCH 15 20 ATOM 20 C LIG 1 -2.517 -1.313 -0.354 0.00 0.00 +0.144 C BRANCH 20 21 ATOM 21 N LIG 1 -3.413 -0.965 0.788 0.00 0.00 -0.171 NA ATOM 22 S LIG 1 -4.360 -2.260 1.357 0.00 0.00 +0.063 S ATOM 23 O LIG 1 -4.979 -1.913 2.618 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -3.539 -3.454 1.278 0.00 0.00 -0.153 OA ATOM 25 C LIG 1 -5.615 -2.362 0.114 0.00 0.00 +0.126 A ATOM 26 C LIG 1 -6.510 -1.308 -0.120 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -7.434 -1.509 -1.173 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -7.488 -2.687 -1.924 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -6.606 -3.719 -1.649 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -6.586 -0.079 0.547 0.00 0.00 -0.330 N ATOM 31 C LIG 1 -7.846 0.058 1.304 0.00 0.00 +0.129 C ATOM 32 C LIG 1 -5.446 0.548 1.251 0.00 0.00 +0.122 C ATOM 33 C LIG 1 -5.668 -3.557 -0.635 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -4.081 0.363 0.586 0.00 0.00 +0.128 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 2.550 0.004 1.776 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 3.204 -0.313 0.451 0.00 0.00 +0.311 C ATOM 37 O LIG 1 4.089 0.358 -0.062 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 2.658 -1.436 -0.086 0.00 0.00 -0.427 OA BRANCH 38 39 ATOM 39 C LIG 1 3.147 -1.772 -1.388 0.00 0.00 +0.472 C BRANCH 39 40 ATOM 40 O LIG 1 4.370 -2.496 -1.284 0.00 0.00 -0.427 OA BRANCH 40 41 ATOM 41 C LIG 1 4.899 -2.835 -2.491 0.00 0.00 +0.315 C ATOM 42 O LIG 1 4.369 -2.591 -3.567 0.00 0.00 -0.250 OA BRANCH 41 43 ATOM 43 C LIG 1 6.231 -3.568 -2.319 0.00 0.00 +0.059 C ATOM 44 C LIG 1 6.001 -4.866 -1.534 0.00 0.00 +0.022 C ATOM 45 C LIG 1 7.222 -2.661 -1.576 0.00 0.00 +0.022 C ATOM 46 C LIG 1 6.809 -3.913 -3.700 0.00 0.00 +0.022 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11