REMARK Name = BDB062786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 -2.639 -1.163 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.010 -1.218 -1.207 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.174 -0.492 -0.832 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.129 0.922 -0.854 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.018 1.619 -1.228 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.151 0.918 -1.602 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.342 -1.199 -0.446 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -2.356 -2.596 -0.419 0.00 0.00 +0.027 A ATOM 9 C LIG 1 1.134 -0.477 -1.597 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.219 -3.308 -0.778 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.073 -3.484 -1.458 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 2.030 -4.033 -0.177 0.00 0.00 +0.075 S ATOM 13 O LIG 1 2.849 -5.119 -0.685 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 1.202 -4.231 0.995 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 4.851 -0.551 0.775 0.00 0.00 +0.033 A ATOM 16 C LIG 1 3.616 -0.661 1.419 0.00 0.00 +0.025 A ATOM 17 C LIG 1 2.755 -1.725 1.130 0.00 0.00 +0.030 A ATOM 18 C LIG 1 3.119 -2.672 0.172 0.00 0.00 +0.109 A ATOM 19 C LIG 1 4.363 -2.594 -0.457 0.00 0.00 +0.030 A ATOM 20 C LIG 1 5.220 -1.531 -0.158 0.00 0.00 +0.025 A BRANCH 15 22 ATOM 21 C LIG 1 5.618 1.579 1.857 0.00 0.00 +0.217 C ATOM 22 N LIG 1 5.772 0.490 1.012 0.00 0.00 -0.285 N ATOM 23 H LIG 1 6.644 0.439 0.499 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 4.633 1.835 2.540 0.00 0.00 -0.275 OA BRANCH 21 25 ATOM 25 C LIG 1 6.853 2.468 1.845 0.00 0.00 +0.096 C BRANCH 25 27 ATOM 26 C LIG 1 7.959 4.547 2.739 0.00 0.00 +0.004 C ATOM 27 C LIG 1 6.714 3.675 2.769 0.00 0.00 +0.006 C ENDBRANCH 25 27 ENDBRANCH 21 25 ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 28 ATOM 28 C LIG 1 1.597 -3.530 -2.836 0.00 0.00 +0.227 C BRANCH 28 29 ATOM 29 C LIG 1 1.250 -4.821 -3.564 0.00 0.00 +0.230 C ATOM 30 O LIG 1 0.965 -4.848 -4.759 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 1.321 -5.985 -2.855 0.00 0.00 -0.328 N ATOM 32 H LIG 1 1.897 -6.037 -2.017 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 1.210 -6.840 -3.383 0.00 0.00 +0.145 HD ENDBRANCH 28 29 ENDBRANCH 11 28 ENDBRANCH 1 11 BRANCH 7 34 ATOM 34 N LIG 1 -3.514 -0.465 -0.007 0.00 0.00 -0.194 N BRANCH 34 35 ATOM 35 S LIG 1 -4.888 -0.690 -0.999 0.00 0.00 +0.075 S ATOM 36 O LIG 1 -5.573 -1.874 -0.517 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 -4.502 -0.557 -2.387 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.893 0.723 -0.610 0.00 0.00 +0.109 A ATOM 39 C LIG 1 -5.383 2.004 -0.836 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -6.157 3.124 -0.518 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -7.439 2.964 0.014 0.00 0.00 +0.120 A ATOM 42 C LIG 1 -7.942 1.675 0.221 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -7.176 0.550 -0.089 0.00 0.00 +0.032 A BRANCH 41 44 ATOM 44 O LIG 1 -8.294 3.971 0.367 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 -7.813 5.302 0.225 0.00 0.00 +0.277 C ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -3.781 -0.515 1.458 0.00 0.00 +0.227 C BRANCH 46 47 ATOM 47 C LIG 1 -2.913 0.528 2.143 0.00 0.00 +0.230 C ATOM 48 O LIG 1 -3.167 1.729 2.140 0.00 0.00 -0.274 OA ATOM 49 N LIG 1 -1.784 0.058 2.757 0.00 0.00 -0.328 N ATOM 50 H LIG 1 -1.367 -0.816 2.461 0.00 0.00 +0.145 HD ATOM 51 H LIG 1 -1.144 0.770 3.090 0.00 0.00 +0.145 HD ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 7 34 TORSDOF 14