REMARK Name = BDB014652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.265 0.693 -0.174 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.152 -0.462 -1.097 0.00 0.00 +0.251 C ATOM 3 N LIG 1 1.497 -0.765 -1.016 0.00 0.00 -0.310 N ATOM 4 H LIG 1 2.129 -0.058 -0.644 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.626 -1.059 -1.834 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 2.106 -1.713 -1.930 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 3.527 -2.125 -1.512 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 4.012 -3.095 -2.450 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.860 -3.434 -2.113 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.509 -0.925 -1.475 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 4.196 0.117 -0.469 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 5.023 1.325 -0.692 0.00 0.00 +0.120 C ATOM 13 C LIG 1 6.464 1.208 -0.244 0.00 0.00 -0.030 A ATOM 14 C LIG 1 6.844 0.275 0.738 0.00 0.00 -0.042 A ATOM 15 C LIG 1 8.179 0.215 1.160 0.00 0.00 +0.004 A ATOM 16 C LIG 1 9.127 1.088 0.628 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.750 2.024 -0.331 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.837 -0.700 1.292 0.00 0.00 +0.051 C ATOM 19 C LIG 1 7.425 2.088 -0.763 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.391 -0.333 0.925 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -1.636 0.754 0.182 0.00 0.00 -0.482 OA BRANCH 21 23 ATOM 22 C LIG 1 -3.574 -0.373 0.959 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -2.159 -0.245 0.963 0.00 0.00 +0.125 A ATOM 24 C LIG 1 -1.369 -1.079 1.761 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -1.957 -2.045 2.567 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -3.338 -2.176 2.591 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -4.168 -1.357 1.800 0.00 0.00 -0.020 A BRANCH 22 31 ATOM 28 C LIG 1 -5.591 4.127 0.382 0.00 0.00 +0.104 C ATOM 29 N LIG 1 -5.312 2.828 -0.222 0.00 0.00 -0.305 NA ATOM 30 C LIG 1 -4.479 1.990 0.647 0.00 0.00 +0.092 C ATOM 31 C LIG 1 -4.426 0.553 0.079 0.00 0.00 +0.037 C ATOM 32 C LIG 1 -4.075 0.527 -1.428 0.00 0.00 +0.011 C ATOM 33 C LIG 1 -3.723 1.910 -1.967 0.00 0.00 +0.016 C ATOM 34 C LIG 1 -4.756 2.974 -1.576 0.00 0.00 +0.084 C ENDBRANCH 22 31 BRANCH 27 35 ATOM 35 C LIG 1 -5.658 -1.588 1.927 0.00 0.00 +0.201 C BRANCH 35 36 ATOM 36 S LIG 1 -6.178 -3.047 1.021 0.00 0.00 -0.030 S ATOM 37 O LIG 1 -7.623 -2.968 0.879 0.00 0.00 -0.174 OA ATOM 38 O LIG 1 -5.586 -4.220 1.641 0.00 0.00 -0.174 OA ATOM 39 C LIG 1 -5.489 -2.889 -0.611 0.00 0.00 +0.194 C ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 11