REMARK Name = BDB056639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.245 -3.683 -1.374 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.520 -2.364 -0.616 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.258 -1.929 0.141 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.594 -2.770 0.433 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.146 -0.587 0.526 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.806 0.494 -0.262 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.070 0.072 -1.059 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.856 -1.307 -1.681 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.138 1.720 0.596 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.602 2.976 0.262 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.906 4.105 1.025 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.749 3.990 2.127 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.127 5.382 3.065 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.290 2.755 2.473 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.987 1.625 1.710 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.465 1.094 -2.124 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.657 1.353 -3.244 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.042 2.309 -4.187 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.035 2.610 -5.551 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.227 3.021 -4.032 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.036 2.777 -2.924 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.658 1.821 -1.978 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.091 -0.174 1.269 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.006 -0.390 2.770 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.973 -1.752 3.422 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.233 -0.860 3.496 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.397 -0.715 0.669 0.00 0.00 +0.208 C BRANCH 27 28 ATOM 28 S LIG 1 3.686 0.514 0.774 0.00 0.00 +0.034 S ATOM 29 O LIG 1 3.355 1.597 -0.130 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 4.001 0.766 2.163 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.997 -0.328 0.098 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 6.386 0.239 0.079 0.00 0.00 +0.110 C ATOM 33 C LIG 1 6.335 0.329 -1.452 0.00 0.00 +0.034 C ATOM 34 C LIG 1 5.139 -0.629 -1.363 0.00 0.00 +0.110 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 35 ATOM 35 C LIG 1 -2.680 -2.534 0.389 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.593 -3.787 1.219 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.031 -4.883 0.909 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.964 -3.596 2.389 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -1.919 -4.486 2.797 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10