REMARK Name = BDB051395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 -0.693 0.299 0.00 0.00 +0.095 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.173 -0.005 1.565 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.199 -0.019 1.582 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.054 0.986 1.453 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.586 -1.397 0.520 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -2.461 -0.476 1.186 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.896 -0.109 1.901 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.224 -1.874 -0.794 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 -3.614 -2.539 -0.701 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -3.843 -3.385 0.548 0.00 0.00 +0.017 C BRANCH 9 13 ATOM 11 N LIG 1 -4.867 -0.566 0.038 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -4.064 -0.428 0.656 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -4.757 -1.548 -0.912 0.00 0.00 +0.216 C ATOM 14 O LIG 1 -5.523 -1.650 -1.868 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -5.823 0.513 -0.076 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -5.303 1.627 -0.983 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 -5.785 3.894 -1.971 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -6.299 2.782 -1.071 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 0.875 -1.689 -0.164 0.00 0.00 +0.130 C BRANCH 19 20 ATOM 20 N LIG 1 2.251 -1.088 -0.015 0.00 0.00 -0.173 NA BRANCH 20 21 ATOM 21 S LIG 1 2.728 -0.122 -1.358 0.00 0.00 +0.061 S ATOM 22 O LIG 1 3.278 -1.005 -2.364 0.00 0.00 -0.153 OA ATOM 23 O LIG 1 1.645 0.784 -1.672 0.00 0.00 -0.153 OA BRANCH 21 24 ATOM 24 C LIG 1 4.043 0.865 -0.685 0.00 0.00 +0.106 A ATOM 25 C LIG 1 3.743 1.824 0.286 0.00 0.00 +0.032 A ATOM 26 C LIG 1 4.767 2.609 0.825 0.00 0.00 +0.047 A ATOM 27 C LIG 1 6.083 2.440 0.389 0.00 0.00 +0.120 A ATOM 28 C LIG 1 6.367 1.483 -0.592 0.00 0.00 +0.047 A ATOM 29 C LIG 1 5.351 0.696 -1.138 0.00 0.00 +0.032 A BRANCH 27 30 ATOM 30 O LIG 1 7.173 3.136 0.834 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 6.938 4.155 1.798 0.00 0.00 +0.277 C ENDBRANCH 27 30 ENDBRANCH 21 24 ENDBRANCH 20 21 BRANCH 20 32 ATOM 32 C LIG 1 3.299 -2.031 0.515 0.00 0.00 +0.074 C ATOM 33 C LIG 1 3.127 -2.177 2.027 0.00 0.00 +0.025 C ATOM 34 C LIG 1 3.309 -3.393 -0.177 0.00 0.00 +0.025 C ENDBRANCH 20 32 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 15