REMARK Name = BDB064515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.851 0.544 0.660 0.00 0.00 -0.173 NA ATOM 2 C LIG 1 -1.851 1.370 -0.086 0.00 0.00 +0.084 C ATOM 3 C LIG 1 -1.648 2.736 0.636 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -2.979 3.409 1.083 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.095 4.859 0.828 0.00 0.00 -0.299 NA ATOM 6 C LIG 1 -1.856 5.544 1.190 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -0.644 5.096 0.377 0.00 0.00 +0.016 C ATOM 8 C LIG 1 -3.580 5.232 -0.502 0.00 0.00 +0.085 C ATOM 9 C LIG 1 -4.879 4.517 -0.866 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -4.726 3.007 -0.734 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -4.258 2.668 0.686 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -0.756 3.682 -0.194 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -4.165 1.171 0.962 0.00 0.00 +0.115 C ENDROOT BRANCH 1 15 ATOM 14 O LIG 1 -1.559 -1.640 0.990 0.00 0.00 -0.153 OA ATOM 15 S LIG 1 -2.888 -1.173 0.665 0.00 0.00 +0.062 S ATOM 16 O LIG 1 -4.024 -1.585 1.464 0.00 0.00 -0.153 OA BRANCH 15 17 ATOM 17 C LIG 1 -3.245 -1.710 -1.006 0.00 0.00 +0.113 A ATOM 18 C LIG 1 -2.977 -3.063 -1.389 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -3.255 -3.433 -2.732 0.00 0.00 -0.016 A ATOM 20 C LIG 1 -3.016 -4.747 -3.174 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -2.509 -5.718 -2.312 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -2.235 -5.385 -0.995 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.785 -2.493 -3.629 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -4.061 -1.191 -3.226 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -2.470 -4.084 -0.540 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -3.794 -0.800 -1.919 0.00 0.00 +0.029 A ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 2 27 ATOM 27 C LIG 1 -0.511 0.656 -0.385 0.00 0.00 +0.021 C BRANCH 27 28 ATOM 28 C LIG 1 0.434 0.486 0.814 0.00 0.00 +0.009 C BRANCH 28 29 ATOM 29 C LIG 1 1.506 -0.571 0.520 0.00 0.00 +0.076 C BRANCH 29 30 ATOM 30 C LIG 1 2.402 -0.816 1.694 0.00 0.00 +0.132 A ATOM 31 N LIG 1 3.178 -1.941 1.897 0.00 0.00 -0.196 N ATOM 32 C LIG 1 3.772 -1.862 3.140 0.00 0.00 +0.093 A ATOM 33 C LIG 1 3.400 -0.594 3.590 0.00 0.00 +0.094 A ATOM 34 C LIG 1 3.846 -0.131 4.836 0.00 0.00 +0.068 A ATOM 35 C LIG 1 4.645 -0.976 5.601 0.00 0.00 +0.126 A ATOM 36 C LIG 1 5.002 -2.245 5.159 0.00 0.00 +0.040 A ATOM 37 F LIG 1 5.079 -0.557 6.797 0.00 0.00 -0.205 F ATOM 38 C LIG 1 4.573 -2.719 3.914 0.00 0.00 +0.032 A ATOM 39 N LIG 1 2.593 0.042 2.682 0.00 0.00 -0.231 NA BRANCH 31 40 ATOM 40 S LIG 1 3.304 -3.255 0.833 0.00 0.00 +0.086 S ATOM 41 O LIG 1 4.447 -4.048 1.245 0.00 0.00 -0.148 OA ATOM 42 O LIG 1 1.969 -3.826 0.795 0.00 0.00 -0.148 OA BRANCH 40 43 ATOM 43 C LIG 1 3.694 -2.576 -0.766 0.00 0.00 +0.119 A ATOM 44 C LIG 1 4.824 -1.733 -0.972 0.00 0.00 +0.009 A ATOM 45 C LIG 1 4.985 -1.173 -2.266 0.00 0.00 -0.016 A ATOM 46 C LIG 1 6.058 -0.306 -2.535 0.00 0.00 +0.008 A ATOM 47 C LIG 1 6.991 0.013 -1.552 0.00 0.00 +0.001 A ATOM 48 C LIG 1 6.872 -0.545 -0.289 0.00 0.00 +0.001 A ATOM 49 C LIG 1 4.078 -1.484 -3.292 0.00 0.00 +0.008 A ATOM 50 C LIG 1 3.006 -2.346 -3.074 0.00 0.00 +0.003 A ATOM 51 C LIG 1 5.811 -1.410 -0.004 0.00 0.00 +0.010 A ATOM 52 C LIG 1 2.813 -2.894 -1.814 0.00 0.00 +0.029 A ENDBRANCH 40 43 ENDBRANCH 31 40 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 8