REMARK Name = BDB036539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.877 -2.453 1.345 0.00 0.00 +0.188 A ATOM 2 C LIG 1 0.103 -1.462 1.062 0.00 0.00 +0.068 A ATOM 3 C LIG 1 0.983 -2.113 0.216 0.00 0.00 +0.171 A ATOM 4 C LIG 1 2.116 -1.537 -0.355 0.00 0.00 +0.076 A ATOM 5 C LIG 1 2.384 -0.199 -0.036 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.513 0.499 0.841 0.00 0.00 +0.142 A ATOM 7 O LIG 1 0.575 -3.395 0.033 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 0.381 -0.123 1.396 0.00 0.00 +0.062 A ATOM 9 N LIG 1 -0.583 -3.617 0.754 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.038 -2.396 2.109 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -2.581 -3.258 2.092 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -3.052 -1.063 2.192 0.00 0.00 +0.081 S ATOM 13 O LIG 1 -2.383 -0.074 3.011 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -4.356 -1.552 2.594 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 -2.981 0.850 0.185 0.00 0.00 +0.151 A ATOM 16 C LIG 1 -3.209 -0.490 0.517 0.00 0.00 +0.191 A ATOM 17 C LIG 1 -3.563 -1.411 -0.489 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -3.659 -0.970 -1.816 0.00 0.00 +0.048 A ATOM 19 C LIG 1 -3.390 0.359 -2.144 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.046 1.265 -1.147 0.00 0.00 +0.048 A BRANCH 17 21 ATOM 21 O LIG 1 -3.817 -2.703 -0.110 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 -3.800 -3.702 -1.124 0.00 0.00 +0.277 C ENDBRANCH 17 21 BRANCH 15 23 ATOM 23 O LIG 1 -2.615 1.797 1.100 0.00 0.00 -0.490 OA BRANCH 23 25 ATOM 24 C LIG 1 -3.294 3.459 2.672 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -3.765 2.490 1.603 0.00 0.00 +0.226 C ENDBRANCH 23 25 ENDBRANCH 15 23 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 1.880 1.807 1.091 0.00 0.00 -0.493 OA ATOM 27 C LIG 1 1.023 2.568 1.937 0.00 0.00 +0.277 C ENDBRANCH 6 26 BRANCH 5 28 ATOM 28 N LIG 1 3.503 0.505 -0.555 0.00 0.00 -0.295 N ATOM 29 H LIG 1 3.507 1.449 -0.175 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 4.492 0.146 -1.402 0.00 0.00 +0.145 A ATOM 31 N LIG 1 4.671 -1.023 -2.021 0.00 0.00 -0.158 NA ATOM 32 N LIG 1 5.793 -0.864 -2.735 0.00 0.00 -0.280 N ATOM 33 H LIG 1 6.122 -1.647 -3.289 0.00 0.00 +0.189 HD ATOM 34 C LIG 1 6.353 0.375 -2.611 0.00 0.00 +0.035 A ATOM 35 C LIG 1 7.594 0.763 -3.314 0.00 0.00 +0.065 C ATOM 36 C LIG 1 5.525 1.056 -1.748 0.00 0.00 +0.068 A ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 9