REMARK Name = BDB046352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.028 0.202 0.972 0.00 0.00 +0.044 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.323 0.896 0.802 0.00 0.00 +0.229 C BRANCH 2 3 ATOM 3 O LIG 1 -1.351 0.002 1.225 0.00 0.00 -0.492 OA BRANCH 3 5 ATOM 4 C LIG 1 -3.633 -0.544 1.407 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.651 0.415 1.091 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -3.041 1.695 0.683 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -4.395 2.022 0.570 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -5.367 1.062 0.850 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -4.991 -0.207 1.284 0.00 0.00 +0.053 A BRANCH 4 10 ATOM 10 C LIG 1 -3.260 -1.943 1.847 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 11 C LIG 1 -2.599 -4.258 1.102 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -2.992 -2.859 0.652 0.00 0.00 +0.001 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 -6.715 1.330 0.786 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 -7.181 1.951 -0.350 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -8.082 3.002 -0.173 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -8.618 3.653 -1.284 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -8.266 3.242 -2.570 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.383 2.176 -2.747 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.844 1.523 -1.637 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.151 -1.046 0.090 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 2.506 -1.734 0.255 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 3.529 -0.843 -0.189 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 4.822 -1.278 -0.087 0.00 0.00 +0.121 A ATOM 24 C LIG 1 5.784 -0.345 -0.495 0.00 0.00 +0.054 A ATOM 25 C LIG 1 7.156 -0.640 -0.453 0.00 0.00 -0.003 A ATOM 26 C LIG 1 7.546 -1.904 0.011 0.00 0.00 +0.009 A ATOM 27 C LIG 1 6.593 -2.840 0.418 0.00 0.00 +0.004 A ATOM 28 C LIG 1 5.233 -2.528 0.369 0.00 0.00 +0.045 A BRANCH 25 29 ATOM 29 C LIG 1 8.142 0.353 -0.894 0.00 0.00 +0.084 A ATOM 30 C LIG 1 8.185 1.671 -0.636 0.00 0.00 +0.208 A ATOM 31 N LIG 1 9.236 2.322 -1.206 0.00 0.00 -0.287 N ATOM 32 H LIG 1 9.428 3.307 -1.127 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 10.082 1.541 -1.955 0.00 0.00 +0.291 A ATOM 34 O LIG 1 11.077 1.916 -2.551 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 9.485 -0.119 -1.911 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 7.309 2.381 0.120 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 7.628 3.296 0.163 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13