REMARK Name = BDB015595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.261 -0.440 -0.920 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.139 0.831 -0.536 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -1.020 1.139 0.065 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -2.015 0.277 0.316 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.815 -1.006 -0.045 0.00 0.00 +0.081 A ATOM 6 C LIG 1 -0.673 -1.419 -0.698 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.922 -1.941 0.270 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.654 -3.156 0.787 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -3.656 -4.063 1.102 0.00 0.00 -0.318 N ATOM 10 C LIG 1 -3.275 -5.352 1.658 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.007 -3.776 0.921 0.00 0.00 +0.251 A ATOM 12 O LIG 1 -5.933 -4.542 1.171 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -5.310 -2.425 0.383 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -4.319 -1.576 0.088 0.00 0.00 +0.017 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 N LIG 1 1.506 -0.735 -1.519 0.00 0.00 -0.203 N ATOM 16 H LIG 1 1.491 -1.429 -2.264 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 2.748 -1.090 -0.444 0.00 0.00 +0.047 S ATOM 18 O LIG 1 3.768 -1.725 -1.253 0.00 0.00 -0.155 OA ATOM 19 O LIG 1 2.180 -1.789 0.689 0.00 0.00 -0.155 OA BRANCH 17 21 ATOM 20 C LIG 1 3.694 1.420 -1.121 0.00 0.00 +0.033 C ATOM 21 C LIG 1 3.348 0.537 0.072 0.00 0.00 +0.145 C ATOM 22 C LIG 1 4.558 0.369 0.988 0.00 0.00 +0.033 C ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 O LIG 1 -1.265 2.448 0.462 0.00 0.00 -0.419 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.239 3.333 0.247 0.00 0.00 +0.185 A ATOM 25 C LIG 1 -0.190 4.118 -0.906 0.00 0.00 +0.086 A ATOM 26 CL LIG 1 -1.399 3.994 -2.130 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 0.857 5.027 -1.087 0.00 0.00 +0.024 A ATOM 28 C LIG 1 1.849 5.161 -0.112 0.00 0.00 +0.004 A ATOM 29 C LIG 1 1.791 4.388 1.048 0.00 0.00 +0.042 A ATOM 30 C LIG 1 0.747 3.485 1.222 0.00 0.00 +0.167 A ATOM 31 F LIG 1 0.708 2.747 2.340 0.00 0.00 -0.202 F ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 6