REMARK Name = BDB059497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.877 -0.035 1.964 0.00 0.00 +0.247 C ATOM 2 N LIG 1 3.182 0.832 1.119 0.00 0.00 -0.293 N ATOM 3 C LIG 1 1.956 1.415 1.675 0.00 0.00 +0.144 C ATOM 4 C LIG 1 1.109 2.000 0.581 0.00 0.00 -0.019 A ATOM 5 C LIG 1 1.569 2.185 -0.707 0.00 0.00 -0.003 A ATOM 6 S LIG 1 0.416 2.883 -1.734 0.00 0.00 -0.088 S ATOM 7 C LIG 1 -0.756 2.955 -0.480 0.00 0.00 +0.074 A ATOM 8 C LIG 1 2.934 1.794 -1.171 0.00 0.00 +0.062 C ATOM 9 C LIG 1 -0.241 2.457 0.707 0.00 0.00 +0.026 A ATOM 10 C LIG 1 3.846 1.607 0.051 0.00 0.00 +0.113 C ATOM 11 O LIG 1 3.532 -0.261 3.122 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 7.359 -2.141 0.489 0.00 0.00 +0.029 A ATOM 13 C LIG 1 6.148 -2.118 -0.230 0.00 0.00 +0.024 A ATOM 14 C LIG 1 5.014 -1.436 0.232 0.00 0.00 +0.015 A ATOM 15 C LIG 1 5.066 -0.744 1.440 0.00 0.00 +0.037 A ATOM 16 C LIG 1 6.229 -0.780 2.202 0.00 0.00 +0.015 A ATOM 17 C LIG 1 7.354 -1.467 1.726 0.00 0.00 +0.024 A BRANCH 12 19 ATOM 18 C LIG 1 8.539 -3.247 -1.376 0.00 0.00 +0.129 C ATOM 19 N LIG 1 8.482 -2.835 0.025 0.00 0.00 -0.336 N ATOM 20 C LIG 1 9.774 -2.621 0.675 0.00 0.00 +0.129 C ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 7 21 ATOM 21 C LIG 1 -2.074 3.501 -0.778 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -3.040 3.257 0.178 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -2.864 2.531 0.860 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -2.367 4.100 -1.812 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.434 3.632 -0.008 0.00 0.00 +0.137 C BRANCH 25 26 ATOM 26 C LIG 1 -5.191 2.797 -1.064 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 O LIG 1 -4.901 3.263 -2.389 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -3.974 3.588 -2.400 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -4.911 1.278 -0.993 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 -5.066 0.674 0.346 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 -4.579 -0.722 0.357 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -5.513 -1.737 -0.265 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -6.891 -1.477 -0.382 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -7.739 -2.450 -0.928 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -7.228 -3.682 -1.335 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.868 -3.950 -1.203 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.447 -0.134 0.018 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -5.015 -2.985 -0.667 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.453 0.695 0.846 0.00 0.00 +0.089 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 7 21 TORSDOF 8