REMARK Name = BDB015859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.027 -1.318 0.171 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -0.497 0.001 -0.005 0.00 0.00 +0.048 A ATOM 3 C LIG 1 0.452 1.016 -0.074 0.00 0.00 +0.123 A ATOM 4 N LIG 1 1.787 0.836 0.048 0.00 0.00 -0.254 NA ATOM 5 C LIG 1 2.242 -0.418 0.267 0.00 0.00 +0.073 A ATOM 6 C LIG 1 1.355 -1.495 0.354 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.715 -0.550 0.407 0.00 0.00 +0.001 A ATOM 8 C LIG 1 4.513 0.582 0.690 0.00 0.00 +0.018 A ATOM 9 C LIG 1 5.911 0.510 0.815 0.00 0.00 -0.014 A ATOM 10 C LIG 1 6.531 -0.733 0.660 0.00 0.00 +0.008 A ATOM 11 C LIG 1 5.774 -1.870 0.378 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.386 -1.776 0.245 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 C LIG 1 6.683 1.713 1.092 0.00 0.00 +0.020 A ATOM 14 C LIG 1 8.016 1.897 0.784 0.00 0.00 +0.116 A ATOM 15 N LIG 1 8.334 3.164 1.182 0.00 0.00 -0.274 N ATOM 16 C LIG 1 9.615 3.819 1.058 0.00 0.00 +0.172 C ATOM 17 N LIG 1 7.305 3.829 1.732 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 6.301 2.947 1.674 0.00 0.00 +0.142 A ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 2 19 ATOM 19 C LIG 1 -1.923 0.302 -0.151 0.00 0.00 +0.136 A ATOM 20 S LIG 1 -2.657 1.622 0.672 0.00 0.00 -0.041 S ATOM 21 C LIG 1 -4.151 1.155 -0.039 0.00 0.00 +0.187 A ATOM 22 N LIG 1 -4.060 0.087 -0.807 0.00 0.00 -0.136 NA ATOM 23 N LIG 1 -2.777 -0.416 -0.858 0.00 0.00 -0.141 NA BRANCH 21 24 ATOM 24 C LIG 1 -5.365 1.932 0.212 0.00 0.00 +0.274 C ATOM 25 N LIG 1 -6.573 1.506 -0.340 0.00 0.00 -0.293 N ATOM 26 C LIG 1 -7.773 2.324 -0.222 0.00 0.00 +0.139 C ATOM 27 C LIG 1 -8.771 1.705 -1.204 0.00 0.00 +0.133 C ATOM 28 C LIG 1 -8.352 0.240 -1.242 0.00 0.00 +0.052 C ATOM 29 C LIG 1 -6.831 0.315 -1.136 0.00 0.00 +0.111 C ATOM 30 O LIG 1 -5.357 2.958 0.900 0.00 0.00 -0.268 OA BRANCH 27 31 ATOM 31 O LIG 1 -8.619 2.282 -2.501 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -9.275 1.869 -3.089 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 21 24 ENDBRANCH 2 19 BRANCH 1 33 ATOM 33 N LIG 1 -0.936 -2.384 0.305 0.00 0.00 -0.341 N ATOM 34 H LIG 1 -1.837 -2.158 -0.131 0.00 0.00 +0.146 HD BRANCH 33 36 ATOM 35 C LIG 1 -0.324 -4.012 -1.440 0.00 0.00 +0.027 C ATOM 36 C LIG 1 -0.556 -3.777 0.053 0.00 0.00 +0.064 C ATOM 37 C LIG 1 -1.690 -4.677 0.552 0.00 0.00 +0.027 C ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 7