REMARK Name = BDB015515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.372 -0.326 -0.165 0.00 0.00 +0.081 A ATOM 2 N LIG 1 -1.753 0.870 0.328 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 -0.778 1.707 0.710 0.00 0.00 +0.326 A ATOM 4 N LIG 1 0.536 1.442 0.670 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 0.855 0.242 0.181 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -0.046 -0.678 -0.288 0.00 0.00 +0.073 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -5.918 -1.034 -2.311 0.00 0.00 +0.049 C ATOM 8 C LIG 1 -4.672 -1.520 -1.643 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -4.565 -2.994 -1.399 0.00 0.00 +0.254 A ATOM 10 O LIG 1 -5.467 -3.745 -1.765 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 -3.408 -3.419 -0.747 0.00 0.00 -0.317 N ATOM 12 C LIG 1 -3.243 -4.833 -0.447 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -2.404 -2.544 -0.362 0.00 0.00 +0.098 A ATOM 14 C LIG 1 -2.471 -1.221 -0.603 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -3.671 -0.715 -1.253 0.00 0.00 +0.020 A ENDBRANCH 1 14 BRANCH 5 16 ATOM 16 N LIG 1 2.261 0.061 0.120 0.00 0.00 -0.203 N ATOM 17 H LIG 1 2.668 0.943 0.443 0.00 0.00 +0.175 HD BRANCH 16 18 ATOM 18 S LIG 1 2.868 -1.189 1.086 0.00 0.00 +0.047 S ATOM 19 O LIG 1 3.134 -0.615 2.387 0.00 0.00 -0.155 OA ATOM 20 O LIG 1 2.024 -2.355 0.934 0.00 0.00 -0.155 OA BRANCH 18 21 ATOM 21 C LIG 1 4.438 -1.536 0.264 0.00 0.00 +0.145 C ATOM 22 C LIG 1 5.138 -2.700 0.961 0.00 0.00 +0.033 C ATOM 23 C LIG 1 5.344 -0.311 0.227 0.00 0.00 +0.033 C ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 5 16 BRANCH 3 24 ATOM 24 O LIG 1 -1.220 2.909 1.249 0.00 0.00 -0.421 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.300 3.926 1.298 0.00 0.00 +0.167 A ATOM 26 C LIG 1 0.230 4.496 0.137 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -0.131 4.035 -1.070 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.131 5.550 0.212 0.00 0.00 +0.080 A ATOM 29 C LIG 1 1.487 6.040 1.463 0.00 0.00 +0.126 A ATOM 30 F LIG 1 2.355 7.056 1.549 0.00 0.00 -0.205 F ATOM 31 C LIG 1 0.952 5.498 2.631 0.00 0.00 +0.042 A ATOM 32 C LIG 1 0.045 4.440 2.550 0.00 0.00 +0.052 A ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 6