REMARK Name = BDB019508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.224 -3.411 1.303 0.00 0.00 -0.221 N ATOM 2 C LIG 1 -2.530 -2.241 1.070 0.00 0.00 +0.075 A ATOM 3 C LIG 1 -3.474 -1.203 1.169 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -3.025 0.110 0.908 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.681 0.364 0.589 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.740 -0.668 0.530 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -4.705 -1.802 1.577 0.00 0.00 +0.069 A ATOM 8 CL LIG 1 -6.163 -1.004 1.936 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -1.174 -1.986 0.773 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -4.509 -3.157 1.693 0.00 0.00 +0.132 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.667 -0.386 0.205 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.387 0.621 0.838 0.00 0.00 +0.121 A ATOM 13 N LIG 1 2.680 0.937 0.577 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 3.357 0.240 -0.374 0.00 0.00 +0.138 A ATOM 15 C LIG 1 2.707 -0.802 -1.043 0.00 0.00 +0.047 A ATOM 16 C LIG 1 1.371 -1.110 -0.755 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 4.723 0.580 -0.652 0.00 0.00 -0.305 N ATOM 18 C LIG 1 5.441 0.135 -1.774 0.00 0.00 +0.110 A ATOM 19 C LIG 1 6.727 0.482 -1.984 0.00 0.00 +0.104 A ATOM 20 N LIG 1 7.424 1.305 -1.092 0.00 0.00 -0.345 N ATOM 21 C LIG 1 6.700 1.797 -0.001 0.00 0.00 +0.104 A ATOM 22 C LIG 1 5.415 1.452 0.208 0.00 0.00 +0.110 A BRANCH 20 23 ATOM 23 C LIG 1 8.820 1.711 -1.341 0.00 0.00 +0.196 C BRANCH 23 24 ATOM 24 C LIG 1 8.943 2.969 -2.212 0.00 0.00 +0.264 C ATOM 25 F LIG 1 8.366 2.770 -3.427 0.00 0.00 -0.204 F ATOM 26 F LIG 1 8.305 4.021 -1.634 0.00 0.00 -0.204 F ATOM 27 C LIG 1 10.391 3.361 -2.436 0.00 0.00 +0.087 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 28 ATOM 28 C LIG 1 -3.955 1.249 0.929 0.00 0.00 +0.245 C ATOM 29 N LIG 1 -3.736 2.143 1.950 0.00 0.00 -0.307 N ATOM 30 H LIG 1 -2.961 1.993 2.585 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -4.805 1.357 0.059 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.439 3.408 2.032 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 -3.677 4.494 1.328 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -4.508 5.400 0.472 0.00 0.00 +0.255 A ATOM 35 O LIG 1 -5.731 5.321 0.422 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -3.842 6.363 -0.244 0.00 0.00 -0.326 N ATOM 37 H LIG 1 -4.431 6.947 -0.827 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -2.490 6.589 -0.185 0.00 0.00 +0.017 A ATOM 39 C LIG 1 -1.941 7.696 -1.028 0.00 0.00 +0.063 C ATOM 40 C LIG 1 -1.746 5.823 0.624 0.00 0.00 +0.041 A ATOM 41 C LIG 1 -2.358 4.764 1.399 0.00 0.00 +0.052 A ATOM 42 CL LIG 1 -1.276 3.889 2.436 0.00 0.00 -0.083 Cl ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 4 28 BRANCH 1 43 ATOM 43 S LIG 1 -2.541 -4.971 1.370 0.00 0.00 +0.061 S ATOM 44 O LIG 1 -2.232 -5.151 2.775 0.00 0.00 -0.152 OA ATOM 45 O LIG 1 -1.508 -4.992 0.353 0.00 0.00 -0.152 OA BRANCH 43 46 ATOM 46 C LIG 1 -3.781 -6.203 0.881 0.00 0.00 +0.112 C ATOM 47 C LIG 1 -4.621 -6.763 2.008 0.00 0.00 +0.034 C ATOM 48 C LIG 1 -3.513 -7.592 1.418 0.00 0.00 +0.034 C BRANCH 46 49 ATOM 49 C LIG 1 -4.337 -5.987 -0.492 0.00 0.00 +0.058 C BRANCH 49 51 ATOM 50 C LIG 1 -4.044 -7.585 -2.413 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -3.559 -6.632 -1.607 0.00 0.00 -0.032 C ENDBRANCH 49 51 ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 11