REMARK Name = BDB056655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.069 0.904 0.894 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.708 0.129 -0.107 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.265 0.187 0.035 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.706 0.823 1.353 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.001 2.164 1.606 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.498 2.669 2.984 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.496 1.903 1.700 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.188 2.575 2.477 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.339 0.499 -1.552 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.086 1.786 -1.918 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.380 2.095 -3.249 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.245 1.121 -4.234 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.618 1.499 -5.869 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.183 -0.159 -3.899 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.476 -0.465 -2.567 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.940 -1.170 -0.161 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.716 -2.240 0.720 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.341 -3.471 0.512 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.051 -4.768 1.605 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.196 -3.656 -0.570 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.430 -2.602 -1.451 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.808 -1.368 -1.248 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.473 0.496 1.242 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.408 -0.436 2.463 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.064 -1.951 2.469 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.019 -2.092 3.673 0.00 0.00 +0.001 C ATOM 27 C LIG 1 2.731 -0.814 3.185 0.00 0.00 +0.005 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 2.489 0.223 0.130 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 2.726 -1.408 -0.536 0.00 0.00 -0.027 S ATOM 30 O LIG 1 3.707 -2.095 0.284 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 1.441 -2.025 -0.790 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 4.833 -0.400 -2.012 0.00 0.00 +0.031 C ATOM 33 C LIG 1 3.486 -1.101 -2.144 0.00 0.00 +0.124 C ATOM 34 C LIG 1 3.638 -2.413 -2.910 0.00 0.00 +0.031 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.324 3.223 0.535 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.494 4.476 0.642 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -0.442 4.685 0.061 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.037 5.400 1.452 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -1.377 6.125 1.467 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10