REMARK Name = BDB022253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.789 -0.499 2.234 0.00 0.00 -0.313 N ATOM 2 H LIG 1 -1.411 -0.523 3.040 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -4.668 1.156 -0.356 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -3.394 0.384 -0.288 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -2.884 -0.236 -1.445 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.703 -0.990 -1.353 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -1.012 -1.107 -0.143 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.474 -0.474 1.006 0.00 0.00 +0.032 A ATOM 9 N LIG 1 -3.554 -0.066 -2.694 0.00 0.00 -0.311 N ATOM 10 C LIG 1 -3.030 -0.687 -3.899 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -4.673 0.740 -2.810 0.00 0.00 +0.253 A ATOM 12 O LIG 1 -5.258 0.973 -3.866 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -2.656 0.276 0.911 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -5.208 1.333 -1.569 0.00 0.00 +0.093 A BRANCH 3 15 ATOM 15 N LIG 1 -5.211 1.639 0.832 0.00 0.00 -0.340 N ATOM 16 H LIG 1 -4.975 1.059 1.632 0.00 0.00 +0.146 HD BRANCH 15 18 ATOM 17 C LIG 1 -6.364 3.288 2.178 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -6.497 2.304 1.015 0.00 0.00 +0.070 C BRANCH 18 19 ATOM 19 C LIG 1 -7.546 1.268 1.327 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -9.009 1.572 1.110 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -8.314 0.572 0.230 0.00 0.00 +0.005 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 3 15 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 C LIG 1 0.544 -0.834 2.563 0.00 0.00 +0.055 A ATOM 23 C LIG 1 0.846 -1.440 3.784 0.00 0.00 +0.080 A ATOM 24 CL LIG 1 -0.375 -1.794 4.949 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 2.164 -1.755 4.053 0.00 0.00 +0.134 A ATOM 26 N LIG 1 3.188 -1.517 3.200 0.00 0.00 -0.239 NA ATOM 27 C LIG 1 2.922 -0.939 2.008 0.00 0.00 +0.123 A ATOM 28 C LIG 1 1.609 -0.577 1.687 0.00 0.00 +0.068 A BRANCH 27 29 ATOM 29 N LIG 1 3.981 -0.659 1.145 0.00 0.00 -0.315 N ATOM 30 C LIG 1 3.819 -0.891 -0.287 0.00 0.00 +0.107 C ATOM 31 C LIG 1 4.700 0.102 -1.047 0.00 0.00 +0.032 C ATOM 32 C LIG 1 6.093 0.249 -0.418 0.00 0.00 +0.078 C ATOM 33 C LIG 1 6.410 -0.824 0.625 0.00 0.00 +0.032 C ATOM 34 C LIG 1 5.322 -0.902 1.701 0.00 0.00 +0.107 C BRANCH 32 35 ATOM 35 C LIG 1 7.213 0.448 -1.439 0.00 0.00 +0.218 C ATOM 36 N LIG 1 7.509 -0.521 -2.388 0.00 0.00 -0.307 N ATOM 37 C LIG 1 8.648 -0.275 -3.264 0.00 0.00 +0.131 C ATOM 38 C LIG 1 7.011 -1.887 -2.408 0.00 0.00 +0.131 C ATOM 39 O LIG 1 7.850 1.507 -1.393 0.00 0.00 -0.275 OA ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 1 22 TORSDOF 7