REMARK Name = BDB021112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.492 -0.247 3.344 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -1.516 -1.206 3.150 0.00 0.00 -0.311 N ATOM 3 H LIG 1 -1.210 -1.375 2.193 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.712 0.243 4.448 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 5 C LIG 1 -6.827 1.003 -1.178 0.00 0.00 +0.184 C ATOM 6 C LIG 1 -6.166 2.327 -0.969 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -5.013 2.511 -0.219 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -4.821 3.887 -0.234 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -5.789 4.461 -0.921 0.00 0.00 -0.134 NA ATOM 10 C LIG 1 -3.657 4.616 0.324 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -4.321 1.479 0.422 0.00 0.00 +0.097 A ATOM 12 S LIG 1 -3.522 1.790 1.871 0.00 0.00 -0.065 S ATOM 13 C LIG 1 -3.200 0.135 2.131 0.00 0.00 +0.079 A ATOM 14 C LIG 1 -3.715 -0.660 1.113 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -3.701 -2.162 1.136 0.00 0.00 +0.046 C ATOM 16 C LIG 1 -4.301 0.148 0.049 0.00 0.00 +0.035 A ATOM 17 C LIG 1 -4.798 -0.349 -1.241 0.00 0.00 +0.076 C ATOM 18 N LIG 1 -6.635 3.489 -1.371 0.00 0.00 -0.132 NA ATOM 19 N LIG 1 -5.911 0.019 -1.765 0.00 0.00 -0.271 NA BRANCH 17 20 ATOM 20 C LIG 1 -3.950 -1.320 -2.005 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.552 -1.278 -1.929 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -1.783 -2.201 -2.640 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.409 -3.157 -3.437 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -1.451 -4.291 -4.303 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -3.796 -3.192 -3.542 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.569 -2.272 -2.828 0.00 0.00 +0.011 A ENDBRANCH 17 20 BRANCH 5 27 ATOM 27 C LIG 1 -7.535 0.441 0.050 0.00 0.00 +0.155 C BRANCH 27 28 ATOM 28 C LIG 1 -8.768 1.242 0.362 0.00 0.00 +0.309 C ATOM 29 O LIG 1 -9.887 0.943 -0.027 0.00 0.00 -0.251 OA BRANCH 28 31 ATOM 30 C LIG 1 -9.563 3.163 1.437 0.00 0.00 +0.280 C ATOM 31 O LIG 1 -8.457 2.311 1.139 0.00 0.00 -0.468 OA ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 1 13 BRANCH 2 32 ATOM 32 C LIG 1 -0.650 -1.638 4.225 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 C LIG 1 0.451 -0.630 4.569 0.00 0.00 +0.020 C BRANCH 33 34 ATOM 34 C LIG 1 1.194 -0.055 3.362 0.00 0.00 +0.020 C BRANCH 34 35 ATOM 35 C LIG 1 1.871 -1.111 2.492 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 N LIG 1 2.113 -0.601 1.162 0.00 0.00 -0.313 N ATOM 37 H LIG 1 2.935 -0.025 0.994 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 1.115 -0.572 0.208 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -0.004 -1.050 0.395 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 1.497 0.148 -1.089 0.00 0.00 +0.324 C BRANCH 40 41 ATOM 41 O LIG 1 2.894 0.294 -1.288 0.00 0.00 -0.482 OA BRANCH 41 42 ATOM 42 C LIG 1 3.624 -0.775 -1.702 0.00 0.00 +0.134 A ATOM 43 C LIG 1 4.995 -0.704 -1.518 0.00 0.00 +0.091 A ATOM 44 C LIG 1 5.821 0.316 -0.866 0.00 0.00 +0.258 C ATOM 45 N LIG 1 7.119 -0.116 -0.943 0.00 0.00 -0.222 N ATOM 46 C LIG 1 7.212 -1.313 -1.597 0.00 0.00 +0.255 C ATOM 47 O LIG 1 8.200 -1.964 -1.871 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 5.399 1.317 -0.318 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 5.847 -1.710 -1.939 0.00 0.00 +0.053 A ATOM 50 C LIG 1 5.381 -2.852 -2.558 0.00 0.00 +0.014 A ATOM 51 C LIG 1 4.001 -2.957 -2.742 0.00 0.00 +0.004 A ATOM 52 C LIG 1 3.129 -1.928 -2.320 0.00 0.00 +0.046 A BRANCH 45 53 ATOM 53 C LIG 1 8.242 0.702 -0.516 0.00 0.00 +0.171 C ATOM 54 C LIG 1 8.882 1.371 -1.736 0.00 0.00 +0.240 C ATOM 55 O LIG 1 8.314 1.511 -2.818 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 10.146 1.882 -1.536 0.00 0.00 -0.255 N ATOM 57 H LIG 1 10.571 2.333 -2.337 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 10.979 1.659 -0.467 0.00 0.00 +0.219 C ATOM 59 O LIG 1 12.134 2.071 -0.466 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 10.380 0.936 0.718 0.00 0.00 +0.098 C ATOM 61 C LIG 1 9.303 -0.047 0.281 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 14