REMARK Name = BDB064390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.554 -0.181 3.188 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.319 -1.481 3.433 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -4.719 -0.970 3.199 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -3.571 -1.547 2.708 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -3.545 -1.874 1.751 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -4.780 -0.396 4.282 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -5.925 -1.116 2.299 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -6.986 -4.058 -3.132 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -6.930 -2.852 -2.249 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -7.814 -2.461 -1.251 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -9.013 -3.274 -0.852 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -7.427 -1.179 -0.662 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -8.218 -0.384 0.286 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -7.723 0.234 1.293 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -6.317 0.234 1.702 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -5.391 0.713 0.632 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -5.380 0.242 -0.671 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -4.349 0.955 -1.274 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -4.014 0.980 -2.718 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -3.733 1.688 -0.371 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -4.381 1.534 0.816 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -6.193 -0.790 -1.152 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -5.620 -1.775 -2.399 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -9.688 -0.243 0.051 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.206 -0.084 -1.242 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -11.583 0.074 -1.427 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -12.436 0.087 -0.324 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -14.126 0.302 -0.554 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -11.927 -0.057 0.966 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -10.553 -0.217 1.155 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -1.097 -0.046 1.733 0.00 0.00 +0.020 C BRANCH 31 32 ATOM 32 C LIG 1 -0.170 1.152 1.493 0.00 0.00 +0.101 C BRANCH 32 33 ATOM 33 N LIG 1 1.148 0.864 2.054 0.00 0.00 -0.344 N ATOM 34 H LIG 1 1.107 0.577 3.027 0.00 0.00 +0.146 HD BRANCH 33 35 ATOM 35 C LIG 1 2.227 1.727 1.841 0.00 0.00 +0.027 A ATOM 36 C LIG 1 2.308 2.640 0.785 0.00 0.00 +0.023 A ATOM 37 C LIG 1 3.462 3.405 0.571 0.00 0.00 +0.006 A ATOM 38 C LIG 1 4.585 3.252 1.393 0.00 0.00 -0.043 A ATOM 39 C LIG 1 4.521 2.326 2.438 0.00 0.00 +0.006 A ATOM 40 C LIG 1 3.366 1.565 2.642 0.00 0.00 +0.023 A BRANCH 38 41 ATOM 41 C LIG 1 5.837 4.064 1.155 0.00 0.00 +0.070 C BRANCH 41 42 ATOM 42 C LIG 1 7.097 3.254 0.905 0.00 0.00 -0.043 A ATOM 43 C LIG 1 7.086 2.133 0.050 0.00 0.00 +0.010 A ATOM 44 C LIG 1 8.264 1.428 -0.138 0.00 0.00 -0.018 A ATOM 45 C LIG 1 8.521 0.206 -0.958 0.00 0.00 +0.144 C ATOM 46 N LIG 1 9.935 -0.049 -0.706 0.00 0.00 -0.282 N ATOM 47 C LIG 1 10.512 0.923 0.097 0.00 0.00 +0.248 C ATOM 48 O LIG 1 11.684 1.043 0.395 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 9.437 1.839 0.491 0.00 0.00 +0.042 A ATOM 50 C LIG 1 9.495 2.947 1.313 0.00 0.00 +0.013 A ATOM 51 C LIG 1 8.309 3.658 1.516 0.00 0.00 +0.005 A BRANCH 46 52 ATOM 52 C LIG 1 10.729 -1.030 -1.435 0.00 0.00 +0.163 C ATOM 53 C LIG 1 10.046 -2.390 -1.647 0.00 0.00 +0.240 C ATOM 54 O LIG 1 9.093 -2.801 -0.988 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 10.599 -3.187 -2.625 0.00 0.00 -0.255 N ATOM 56 H LIG 1 10.164 -4.090 -2.750 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 11.507 -2.824 -3.589 0.00 0.00 +0.219 C ATOM 58 O LIG 1 11.808 -3.594 -4.496 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.131 -1.457 -3.450 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.175 -0.476 -2.788 0.00 0.00 +0.041 C ENDBRANCH 46 52 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12