REMARK Name = BDB061317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.602 1.738 -1.464 0.00 0.00 +0.123 C ATOM 2 C LIG 1 2.865 1.063 -1.056 0.00 0.00 +0.188 C ATOM 3 N LIG 1 2.808 1.159 0.383 0.00 0.00 -0.260 N ATOM 4 C LIG 1 1.642 1.812 0.789 0.00 0.00 +0.251 C ATOM 5 O LIG 1 1.248 2.092 1.909 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 0.883 2.170 -0.427 0.00 0.00 +0.058 C ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.835 0.642 1.222 0.00 0.00 +0.038 A ATOM 8 C LIG 1 4.961 0.008 0.669 0.00 0.00 +0.032 A ATOM 9 C LIG 1 5.995 -0.514 1.472 0.00 0.00 -0.016 A ATOM 10 C LIG 1 5.904 -0.402 2.874 0.00 0.00 -0.018 A ATOM 11 C LIG 1 6.932 -0.921 3.678 0.00 0.00 +0.008 A ATOM 12 C LIG 1 8.040 -1.545 3.104 0.00 0.00 +0.001 A ATOM 13 C LIG 1 8.134 -1.656 1.720 0.00 0.00 +0.001 A ATOM 14 C LIG 1 4.786 0.228 3.430 0.00 0.00 +0.010 A ATOM 15 C LIG 1 7.119 -1.145 0.910 0.00 0.00 +0.008 A ATOM 16 C LIG 1 3.769 0.741 2.615 0.00 0.00 +0.024 A ENDBRANCH 3 7 BRANCH 1 18 ATOM 17 C LIG 1 1.464 0.831 -3.620 0.00 0.00 +0.276 C ATOM 18 O LIG 1 1.261 1.958 -2.775 0.00 0.00 -0.497 OA ENDBRANCH 1 18 BRANCH 6 19 ATOM 19 C LIG 1 -0.400 2.919 -0.384 0.00 0.00 +0.086 C BRANCH 19 20 ATOM 20 C LIG 1 -1.599 2.083 -0.030 0.00 0.00 -0.005 A ATOM 21 S LIG 1 -2.527 1.338 -1.258 0.00 0.00 -0.093 S ATOM 22 C LIG 1 -3.624 0.644 -0.128 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -3.254 0.971 1.167 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -2.096 1.797 1.223 0.00 0.00 +0.012 A BRANCH 22 25 ATOM 25 C LIG 1 -4.704 -0.170 -0.575 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -5.776 0.349 -1.494 0.00 0.00 +0.204 A ATOM 27 O LIG 1 -5.816 1.533 -1.816 0.00 0.00 -0.286 OA ATOM 28 C LIG 1 -6.806 -0.627 -1.967 0.00 0.00 +0.122 A ATOM 29 C LIG 1 -6.753 -1.870 -1.453 0.00 0.00 +0.104 A ATOM 30 N LIG 1 -5.820 -2.317 -0.524 0.00 0.00 -0.355 N ATOM 31 C LIG 1 -5.809 -3.713 -0.080 0.00 0.00 +0.148 C ATOM 32 C LIG 1 -4.809 -1.442 -0.154 0.00 0.00 +0.098 A BRANCH 28 33 ATOM 33 C LIG 1 -7.835 -0.256 -2.956 0.00 0.00 +0.342 C ATOM 34 O LIG 1 -7.900 0.767 -3.611 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -8.787 -1.199 -3.118 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 -9.383 -0.789 -3.782 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 22 25 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 7