REMARK Name = BDB023278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.995 -1.250 -0.665 0.00 0.00 -0.178 N ATOM 2 H LIG 1 -1.090 -0.244 -0.509 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.293 -1.708 -1.000 0.00 0.00 +0.298 C ATOM 4 O LIG 1 0.484 -2.700 -1.688 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.352 -0.876 -0.460 0.00 0.00 +0.192 A ATOM 6 O LIG 1 2.628 -1.085 -0.922 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 3.449 -0.208 -0.286 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.722 0.574 0.596 0.00 0.00 +0.056 A ATOM 9 C LIG 1 3.420 1.530 1.342 0.00 0.00 +0.136 A ATOM 10 C LIG 1 4.802 1.672 1.176 0.00 0.00 +0.062 A ATOM 11 C LIG 1 5.513 0.875 0.266 0.00 0.00 +0.036 A ATOM 12 F LIG 1 2.777 2.314 2.218 0.00 0.00 -0.205 F ATOM 13 C LIG 1 4.826 -0.099 -0.480 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.376 0.138 0.485 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 6.911 1.025 0.123 0.00 0.00 -0.324 N ATOM 16 C LIG 1 7.690 2.204 0.385 0.00 0.00 +0.143 C ATOM 17 C LIG 1 8.824 1.544 -0.416 0.00 0.00 +0.200 C ATOM 18 F LIG 1 9.506 2.342 -1.270 0.00 0.00 -0.242 F ATOM 19 C LIG 1 7.706 0.680 -1.024 0.00 0.00 +0.143 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 20 ATOM 20 S LIG 1 -2.344 -1.955 -1.310 0.00 0.00 +0.094 S ATOM 21 O LIG 1 -2.335 -3.374 -1.042 0.00 0.00 -0.148 OA ATOM 22 O LIG 1 -2.540 -1.411 -2.634 0.00 0.00 -0.148 OA BRANCH 20 24 ATOM 23 C LIG 1 -4.024 -0.529 0.565 0.00 0.00 +0.223 A ATOM 24 C LIG 1 -3.784 -1.422 -0.465 0.00 0.00 +0.227 A ATOM 25 N LIG 1 -5.040 -1.909 -0.790 0.00 0.00 -0.282 N ATOM 26 C LIG 1 -5.952 -1.284 0.064 0.00 0.00 +0.141 A ATOM 27 C LIG 1 -7.328 -1.624 -0.074 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -7.708 -2.516 -1.007 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -6.742 -3.147 -1.887 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -5.441 -2.834 -1.761 0.00 0.00 +0.094 A ATOM 31 N LIG 1 -5.361 -0.446 0.885 0.00 0.00 -0.208 NA BRANCH 23 32 ATOM 32 S LIG 1 -2.827 0.408 1.386 0.00 0.00 +0.017 S ATOM 33 O LIG 1 -2.039 0.988 0.311 0.00 0.00 -0.168 OA ATOM 34 O LIG 1 -2.225 -0.529 2.311 0.00 0.00 -0.168 OA BRANCH 32 36 ATOM 35 C LIG 1 -4.345 2.707 1.379 0.00 0.00 +0.028 C ATOM 36 C LIG 1 -3.703 1.672 2.280 0.00 0.00 +0.170 C ENDBRANCH 32 36 ENDBRANCH 23 32 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 6