REMARK Name = BDB030364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.672 1.686 0.816 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -3.241 0.510 0.270 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -2.575 -0.698 0.532 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -3.023 -1.855 0.019 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -1.402 -0.738 1.287 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -0.805 -1.920 1.505 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.837 0.423 1.817 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.481 1.642 1.569 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -3.236 3.942 1.567 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -3.802 4.772 1.427 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -3.052 3.677 2.525 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -3.313 3.008 0.567 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -3.911 3.243 -0.475 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -4.458 0.585 -0.444 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -4.582 1.481 -0.934 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.510 -0.322 -0.684 0.00 0.00 +0.050 A ATOM 17 C LIG 1 -6.327 -0.175 -1.827 0.00 0.00 +0.063 A ATOM 18 CL LIG 1 -6.075 1.137 -2.932 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -7.363 -1.072 -2.108 0.00 0.00 +0.036 A ATOM 20 C LIG 1 -7.598 -2.137 -1.243 0.00 0.00 +0.015 A ATOM 21 I LIG 1 -9.131 -3.479 -1.645 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.809 -2.307 -0.107 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.775 -1.405 0.166 0.00 0.00 +0.026 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.454 0.363 2.595 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 1.682 0.465 1.730 0.00 0.00 -0.003 A ATOM 26 C LIG 1 2.365 -0.680 1.321 0.00 0.00 +0.168 A ATOM 27 F LIG 1 1.966 -1.896 1.725 0.00 0.00 -0.202 F ATOM 28 C LIG 1 3.477 -0.553 0.495 0.00 0.00 +0.175 A ATOM 29 N LIG 1 3.977 0.635 0.087 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 3.300 1.736 0.485 0.00 0.00 +0.113 A ATOM 31 C LIG 1 2.166 1.703 1.290 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 4.214 -1.709 0.111 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.786 -2.564 0.468 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 4.408 -1.889 -1.544 0.00 0.00 +0.111 S ATOM 35 O LIG 1 3.173 -1.514 -2.191 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 4.994 -3.194 -1.745 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 5.562 -0.706 -1.862 0.00 0.00 -0.174 NA ATOM 38 H LIG 1 5.181 0.195 -1.556 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 6.925 -0.986 -1.400 0.00 0.00 +0.078 C ATOM 40 C LIG 1 7.955 0.108 -1.395 0.00 0.00 +0.022 C ATOM 41 C LIG 1 7.449 -0.454 -0.098 0.00 0.00 +0.022 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 9