REMARK Name = BDB013261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.446 0.796 1.061 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -1.585 1.313 2.085 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.176 1.228 1.902 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.692 1.722 2.901 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.206 2.297 4.072 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.161 2.388 4.269 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.329 0.660 0.715 0.00 0.00 +0.136 A ATOM 8 C LIG 1 -0.516 0.139 -0.260 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -2.039 1.904 3.296 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.894 0.219 -0.091 0.00 0.00 +0.027 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -6.080 0.778 0.784 0.00 0.00 -0.266 N ATOM 12 H LIG 1 -6.083 1.735 1.111 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -4.837 0.246 0.480 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -3.855 0.914 1.199 0.00 0.00 -0.269 N ATOM 15 H LIG 1 -4.197 1.375 2.023 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -4.639 -0.677 -0.297 0.00 0.00 -0.252 OA BRANCH 11 22 ATOM 17 C LIG 1 -8.451 1.145 0.546 0.00 0.00 +0.163 A ATOM 18 C LIG 1 -9.710 0.772 0.059 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -9.893 -0.486 -0.520 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -8.821 -1.385 -0.652 0.00 0.00 -0.038 A ATOM 21 C LIG 1 -7.548 -0.957 -0.207 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -7.345 0.304 0.364 0.00 0.00 +0.079 A BRANCH 20 23 ATOM 23 C LIG 1 -8.987 -2.791 -1.258 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -10.438 -3.123 -1.677 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -8.105 -2.922 -2.519 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.559 -3.857 -0.225 0.00 0.00 +0.015 C ENDBRANCH 20 23 BRANCH 17 28 ATOM 27 C LIG 1 -8.434 2.280 2.550 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -8.288 2.384 1.129 0.00 0.00 -0.491 OA ENDBRANCH 17 28 BRANCH 18 29 ATOM 29 N LIG 1 -10.822 1.671 0.182 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -10.524 2.647 0.274 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -11.955 1.334 1.390 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -12.274 2.614 1.988 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -11.515 0.218 2.197 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -13.355 0.828 0.416 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 18 29 ENDBRANCH 11 22 ENDBRANCH 1 14 BRANCH 7 35 ATOM 35 O LIG 1 1.693 0.560 0.526 0.00 0.00 -0.455 OA BRANCH 35 36 ATOM 36 C LIG 1 2.256 1.359 -0.448 0.00 0.00 +0.133 A ATOM 37 C LIG 1 3.433 0.882 -1.022 0.00 0.00 +0.090 A ATOM 38 C LIG 1 4.074 1.647 -1.986 0.00 0.00 +0.126 A ATOM 39 N LIG 1 3.570 2.828 -2.402 0.00 0.00 -0.240 NA ATOM 40 C LIG 1 2.436 3.278 -1.821 0.00 0.00 +0.116 A ATOM 41 C LIG 1 1.752 2.593 -0.838 0.00 0.00 +0.066 A BRANCH 38 42 ATOM 42 N LIG 1 5.240 1.242 -2.636 0.00 0.00 -0.299 N ATOM 43 H LIG 1 5.450 1.943 -3.341 0.00 0.00 +0.154 HD BRANCH 42 44 ATOM 44 C LIG 1 6.373 0.528 -2.213 0.00 0.00 +0.034 A ATOM 45 C LIG 1 6.629 0.177 -0.887 0.00 0.00 +0.045 A ATOM 46 C LIG 1 7.768 -0.572 -0.542 0.00 0.00 +0.095 A ATOM 47 C LIG 1 8.677 -0.978 -1.530 0.00 0.00 +0.138 A ATOM 48 C LIG 1 8.420 -0.646 -2.860 0.00 0.00 +0.049 A ATOM 49 C LIG 1 7.280 0.096 -3.191 0.00 0.00 +0.027 A BRANCH 46 50 ATOM 50 C LIG 1 7.989 -0.899 0.838 0.00 0.00 +0.103 C ATOM 51 N LIG 1 8.151 -1.152 1.960 0.00 0.00 -0.191 NA ENDBRANCH 46 50 BRANCH 47 52 ATOM 52 O LIG 1 9.755 -1.711 -1.113 0.00 0.00 -0.489 OA BRANCH 52 53 ATOM 53 C LIG 1 10.888 -1.766 -1.984 0.00 0.00 +0.244 C BRANCH 53 54 ATOM 54 C LIG 1 12.086 -2.389 -1.238 0.00 0.00 +0.125 C BRANCH 54 55 ATOM 55 N LIG 1 12.809 -1.576 -0.244 0.00 0.00 -0.295 NA ATOM 56 C LIG 1 13.509 -0.417 -0.823 0.00 0.00 +0.112 C ATOM 57 C LIG 1 14.311 0.329 0.258 0.00 0.00 +0.175 C ATOM 58 O LIG 1 13.463 0.763 1.329 0.00 0.00 -0.377 OA ATOM 59 C LIG 1 12.798 -0.365 1.920 0.00 0.00 +0.175 C ATOM 60 C LIG 1 11.961 -1.123 0.876 0.00 0.00 +0.112 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 42 44 ENDBRANCH 38 42 ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 15