REMARK Name = BDB056640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.602 -0.234 0.943 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.458 0.420 0.135 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.883 -0.052 0.560 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.940 -1.522 1.014 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.701 -2.380 0.693 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.659 -2.743 -0.798 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.578 -1.628 1.088 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.568 -2.251 1.474 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.422 1.955 0.154 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.256 2.664 -1.048 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.228 4.061 -1.054 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.368 4.761 0.140 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.327 6.481 0.133 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.537 4.079 1.343 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.565 2.683 1.350 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.012 0.260 -0.422 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.263 0.656 0.089 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.327 0.942 -0.766 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.843 1.427 -0.111 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.172 0.836 -2.144 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.944 0.437 -2.667 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.874 0.149 -1.814 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.932 0.435 1.105 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 3.494 1.315 2.932 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.519 0.216 2.521 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.934 0.054 -0.017 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 2.595 0.786 -1.248 0.00 0.00 -0.193 NA ATOM 28 H LIG 1 2.775 1.790 -1.285 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 2.475 0.016 -2.714 0.00 0.00 +0.027 S ATOM 30 O LIG 1 1.603 -1.124 -2.551 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.175 1.057 -3.672 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 4.139 -0.552 -3.001 0.00 0.00 +0.214 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -0.832 -3.672 1.555 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 0.275 -4.696 1.491 0.00 0.00 +0.306 C ATOM 35 O LIG 1 0.892 -5.138 2.447 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.470 -5.213 0.266 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 1.203 -5.849 0.405 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10