REMARK Name = BDB013391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.072 -3.689 -0.407 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.901 -2.809 -0.751 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.006 -1.405 -0.788 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.127 -0.649 -1.149 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.369 -1.246 -1.427 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.458 -2.639 -1.352 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.338 -3.408 -1.023 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.319 -0.685 -0.514 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.155 0.620 0.176 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 3.315 1.798 -0.169 0.00 0.00 +0.065 S ATOM 11 O LIG 1 2.969 3.004 0.553 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.486 1.821 -1.608 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.833 1.196 0.525 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.902 0.336 1.624 0.00 0.00 +0.147 A ATOM 15 C LIG 1 6.154 -0.158 2.017 0.00 0.00 +0.047 A ATOM 16 C LIG 1 7.322 0.222 1.354 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.251 1.093 0.273 0.00 0.00 +0.002 A ATOM 18 O LIG 1 3.874 -0.159 2.377 0.00 0.00 -0.489 OA ATOM 19 C LIG 1 2.793 0.742 2.613 0.00 0.00 +0.246 C ATOM 20 C LIG 1 6.011 1.574 -0.145 0.00 0.00 +0.032 A ATOM 21 C LIG 1 1.686 0.525 1.585 0.00 0.00 +0.151 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 22 ATOM 22 C LIG 1 -2.556 -0.339 -1.763 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 -3.174 0.276 -0.494 0.00 0.00 -0.034 A ATOM 24 C LIG 1 -3.214 1.685 -0.290 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -2.650 2.655 -1.291 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -3.812 2.154 0.903 0.00 0.00 +0.116 A ATOM 27 N LIG 1 -3.988 3.438 1.358 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -4.603 3.385 2.531 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 -4.815 2.088 2.815 0.00 0.00 -0.247 N ATOM 30 C LIG 1 -5.479 1.738 4.042 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -4.339 1.264 1.831 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -4.314 -0.118 1.657 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -3.724 -0.588 0.481 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 34 ATOM 34 C LIG 1 -3.666 -0.969 -2.622 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -3.151 -1.321 -3.988 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -2.593 -0.570 -4.769 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.389 -2.604 -4.320 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -3.002 -2.688 -5.218 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 22 34 ENDBRANCH 5 22 TORSDOF 7