REMARK Name = BDB021128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.570 -0.135 1.321 0.00 0.00 +0.161 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.870 -0.313 0.544 0.00 0.00 +0.047 C BRANCH 2 3 ATOM 3 C LIG 1 -1.700 -1.292 -0.617 0.00 0.00 +0.106 C BRANCH 3 5 ATOM 4 C LIG 1 -3.879 -2.433 -0.825 0.00 0.00 +0.215 C ATOM 5 N LIG 1 -2.956 -1.530 -1.299 0.00 0.00 -0.315 N ATOM 6 H LIG 1 -3.305 -0.786 -1.904 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -3.696 -3.138 0.164 0.00 0.00 -0.276 OA BRANCH 4 8 ATOM 8 C LIG 1 -5.174 -2.474 -1.604 0.00 0.00 +0.130 C BRANCH 8 16 ATOM 9 C LIG 1 -10.243 0.975 3.248 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -9.470 0.606 2.022 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -9.572 -0.545 1.251 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -10.508 -1.673 1.573 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -8.664 -0.508 0.112 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -8.619 -1.476 -0.998 0.00 0.00 +0.076 C ATOM 15 N LIG 1 -7.527 -1.951 -1.490 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -6.221 -1.577 -0.940 0.00 0.00 +0.183 C ATOM 17 C LIG 1 -5.959 -0.124 -1.194 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -6.719 0.867 -0.594 0.00 0.00 -0.275 N ATOM 19 C LIG 1 -6.060 2.042 -0.936 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -6.484 3.421 -0.595 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -5.022 1.760 -1.700 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -4.969 0.412 -1.877 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 -7.844 0.606 0.196 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -8.268 1.664 1.438 0.00 0.00 -0.075 S BRANCH 14 25 ATOM 25 C LIG 1 -9.908 -1.904 -1.621 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -10.972 -1.006 -1.784 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -12.162 -1.435 -2.377 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -12.285 -2.753 -2.817 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -13.754 -3.276 -3.542 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -11.225 -3.647 -2.676 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -10.034 -3.221 -2.084 0.00 0.00 +0.011 A ENDBRANCH 14 25 ENDBRANCH 8 16 ENDBRANCH 4 8 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 O LIG 1 0.482 0.351 0.487 0.00 0.00 -0.380 OA BRANCH 32 33 ATOM 33 C LIG 1 0.518 1.770 0.352 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 C LIG 1 1.240 2.437 1.522 0.00 0.00 +0.047 C BRANCH 34 35 ATOM 35 C LIG 1 2.585 1.802 1.872 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 N LIG 1 3.544 1.877 0.785 0.00 0.00 -0.312 N ATOM 37 H LIG 1 3.247 1.458 -0.089 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 4.903 1.802 1.053 0.00 0.00 +0.251 C ATOM 39 O LIG 1 5.361 1.833 2.192 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 5.776 1.728 -0.211 0.00 0.00 +0.324 C BRANCH 40 41 ATOM 41 O LIG 1 7.047 1.123 -0.053 0.00 0.00 -0.482 OA BRANCH 41 42 ATOM 42 C LIG 1 8.089 1.867 0.407 0.00 0.00 +0.134 A ATOM 43 C LIG 1 9.351 1.298 0.343 0.00 0.00 +0.091 A ATOM 44 C LIG 1 9.808 0.008 -0.191 0.00 0.00 +0.258 C ATOM 45 N LIG 1 11.157 -0.062 0.048 0.00 0.00 -0.222 N ATOM 46 C LIG 1 11.629 1.091 0.606 0.00 0.00 +0.255 C ATOM 47 O LIG 1 12.774 1.402 0.876 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 9.115 -0.823 -0.748 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 10.473 1.957 0.818 0.00 0.00 +0.053 A ATOM 50 C LIG 1 10.412 3.220 1.373 0.00 0.00 +0.014 A ATOM 51 C LIG 1 9.154 3.817 1.447 0.00 0.00 +0.004 A ATOM 52 C LIG 1 8.004 3.147 0.972 0.00 0.00 +0.046 A BRANCH 45 53 ATOM 53 C LIG 1 11.989 -1.141 -0.461 0.00 0.00 +0.171 C ATOM 54 C LIG 1 12.680 -0.686 -1.751 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.269 0.224 -2.470 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.792 -1.412 -2.119 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.244 -1.120 -2.975 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.444 -2.380 -1.396 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.470 -2.904 -1.820 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.799 -2.803 -0.095 0.00 0.00 +0.098 C ATOM 61 C LIG 1 13.024 -1.656 0.536 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 1 32 TORSDOF 15