REMARK Name = BDB062788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.471 -0.785 -1.510 0.00 0.00 +0.060 A ATOM 2 C LIG 1 3.677 -0.359 -2.847 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.914 0.728 -3.351 0.00 0.00 +0.007 A ATOM 4 C LIG 1 3.144 1.149 -4.682 0.00 0.00 +0.010 A ATOM 5 C LIG 1 4.080 0.518 -5.503 0.00 0.00 +0.001 A ATOM 6 C LIG 1 4.817 -0.550 -5.014 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.967 1.357 -2.499 0.00 0.00 +0.060 A ATOM 8 C LIG 1 1.791 0.921 -1.183 0.00 0.00 +0.027 A ATOM 9 C LIG 1 4.617 -0.982 -3.704 0.00 0.00 +0.010 A ATOM 10 C LIG 1 2.526 -0.157 -0.696 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 4.266 -1.863 -0.977 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 5.671 -1.440 -0.121 0.00 0.00 +0.075 S ATOM 13 O LIG 1 6.263 -0.260 -0.717 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 6.457 -2.651 0.024 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 4.256 -0.285 4.077 0.00 0.00 +0.120 A ATOM 16 C LIG 1 4.568 -1.617 3.782 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.998 -1.968 2.499 0.00 0.00 +0.032 A ATOM 18 C LIG 1 5.093 -0.989 1.502 0.00 0.00 +0.109 A ATOM 19 C LIG 1 4.820 0.349 1.798 0.00 0.00 +0.032 A ATOM 20 C LIG 1 4.390 0.693 3.082 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 3.704 -0.763 6.341 0.00 0.00 +0.277 C ATOM 22 O LIG 1 3.822 0.188 5.285 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 3.557 -3.108 -0.609 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 4.072 -4.380 -1.262 0.00 0.00 +0.230 C ATOM 25 O LIG 1 3.416 -5.422 -1.265 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 5.309 -4.361 -1.837 0.00 0.00 -0.328 N ATOM 27 H LIG 1 6.016 -3.756 -1.426 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 5.647 -5.261 -2.147 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 1.217 2.493 -2.957 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 -0.224 2.272 -3.818 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -0.569 3.567 -4.383 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -0.109 1.108 -4.672 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -1.470 1.877 -2.606 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -2.513 2.779 -2.360 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -3.512 2.456 -1.435 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -3.481 1.231 -0.758 0.00 0.00 +0.034 A ATOM 37 C LIG 1 -2.451 0.318 -1.036 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -1.462 0.624 -1.978 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 -4.425 0.861 0.213 0.00 0.00 -0.284 N ATOM 40 H LIG 1 -4.285 -0.011 0.720 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 -5.614 1.487 0.539 0.00 0.00 +0.231 C ATOM 42 O LIG 1 -6.109 2.461 -0.022 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 -6.289 0.861 1.769 0.00 0.00 +0.180 C BRANCH 43 44 ATOM 44 N LIG 1 -5.895 -0.565 1.939 0.00 0.00 -0.294 NA ATOM 45 C LIG 1 -6.064 -0.999 3.335 0.00 0.00 +0.085 C ATOM 46 C LIG 1 -7.519 -1.147 3.770 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -8.263 -2.104 2.846 0.00 0.00 +0.002 C ATOM 48 C LIG 1 -8.103 -1.684 1.391 0.00 0.00 +0.015 C ATOM 49 C LIG 1 -6.633 -1.461 1.026 0.00 0.00 +0.085 C ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 50 ATOM 50 C LIG 1 1.535 3.809 -2.373 0.00 0.00 +0.227 C BRANCH 50 51 ATOM 51 C LIG 1 0.434 4.383 -1.505 0.00 0.00 +0.230 C ATOM 52 O LIG 1 0.199 3.990 -0.368 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -0.313 5.374 -2.079 0.00 0.00 -0.328 N ATOM 54 H LIG 1 -0.368 5.431 -3.095 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 -1.127 5.681 -1.562 0.00 0.00 +0.145 HD ENDBRANCH 50 51 ENDBRANCH 29 50 ENDBRANCH 7 29 TORSDOF 14