REMARK Name = BDB002633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.378 -0.520 0.008 0.00 0.00 +0.196 A ATOM 2 N LIG 1 3.479 0.295 0.132 0.00 0.00 -0.275 N ATOM 3 C LIG 1 4.524 -0.453 -0.403 0.00 0.00 +0.180 A ATOM 4 C LIG 1 5.815 0.148 -0.410 0.00 0.00 +0.087 A ATOM 5 C LIG 1 5.983 1.389 0.088 0.00 0.00 +0.045 A ATOM 6 C LIG 1 4.864 2.135 0.638 0.00 0.00 +0.059 A ATOM 7 CL LIG 1 5.140 3.712 1.258 0.00 0.00 -0.082 Cl ATOM 8 CL LIG 1 7.143 -0.732 -1.062 0.00 0.00 -0.080 Cl ATOM 9 N LIG 1 4.065 -1.619 -0.811 0.00 0.00 -0.127 NA ATOM 10 C LIG 1 3.642 1.580 0.651 0.00 0.00 +0.115 A ATOM 11 N LIG 1 2.714 -1.659 -0.551 0.00 0.00 -0.122 NA ENDROOT BRANCH 1 12 ATOM 12 S LIG 1 0.787 -0.067 0.513 0.00 0.00 -0.076 S BRANCH 12 13 ATOM 13 C LIG 1 -0.024 -1.694 0.498 0.00 0.00 +0.173 C BRANCH 13 16 ATOM 14 N LIG 1 -2.335 -1.271 -0.143 0.00 0.00 -0.312 N ATOM 15 H LIG 1 -1.950 -1.086 -1.061 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -1.474 -1.522 0.906 0.00 0.00 +0.223 C ATOM 17 O LIG 1 -1.843 -1.585 2.076 0.00 0.00 -0.275 OA BRANCH 14 18 ATOM 18 C LIG 1 -3.748 -1.022 0.076 0.00 0.00 +0.132 C BRANCH 18 19 ATOM 19 C LIG 1 -4.033 0.384 0.615 0.00 0.00 +0.178 C BRANCH 19 21 ATOM 20 C LIG 1 -5.969 1.117 -0.557 0.00 0.00 +0.194 C ATOM 21 O LIG 1 -5.436 0.651 0.675 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 6