REMARK Name = BDB001459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.487 -0.698 -0.380 0.00 0.00 -0.266 N ATOM 2 C LIG 1 -0.269 -1.656 0.727 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.730 -1.074 1.751 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.430 -1.063 2.950 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 2.002 -0.690 1.313 0.00 0.00 -0.269 N ATOM 6 C LIG 1 2.540 -1.123 0.062 0.00 0.00 +0.048 A ATOM 7 C LIG 1 1.840 -0.998 -1.145 0.00 0.00 +0.059 A ATOM 8 C LIG 1 2.410 -1.415 -2.358 0.00 0.00 +0.029 A ATOM 9 C LIG 1 3.677 -1.988 -2.369 0.00 0.00 +0.014 A ATOM 10 C LIG 1 4.386 -2.129 -1.183 0.00 0.00 +0.016 A ATOM 11 I LIG 1 4.508 -2.628 -4.156 0.00 0.00 -0.044 I ATOM 12 C LIG 1 3.825 -1.690 0.020 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.537 -0.317 -1.235 0.00 0.00 +0.250 C ATOM 14 O LIG 1 0.411 0.555 -2.098 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 0.025 -3.098 0.284 0.00 0.00 -0.018 A ATOM 16 C LIG 1 0.673 -3.998 1.150 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.918 -5.319 0.763 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.496 -5.765 -0.486 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.796 -7.392 -0.961 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.172 -4.905 -1.351 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.413 -3.583 -0.963 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.723 0.130 -0.418 0.00 0.00 +0.194 C BRANCH 22 23 ATOM 23 C LIG 1 -2.991 -0.677 -0.131 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -3.539 -1.475 -1.155 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -4.683 -2.245 -0.927 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.291 -2.228 0.327 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -6.699 -3.180 0.609 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -4.766 -1.446 1.354 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -3.621 -0.675 1.128 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 30 N LIG 1 -2.392 2.509 0.228 0.00 0.00 -0.300 N ATOM 31 C LIG 1 -1.570 1.403 0.474 0.00 0.00 +0.241 C ATOM 32 O LIG 1 -0.763 1.410 1.411 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 33 C LIG 1 -1.027 4.513 0.846 0.00 0.00 +0.024 C ATOM 34 C LIG 1 -2.262 3.669 1.119 0.00 0.00 +0.104 C ENDBRANCH 30 34 BRANCH 30 35 ATOM 35 C LIG 1 -3.254 2.659 -0.951 0.00 0.00 +0.104 C ATOM 36 C LIG 1 -2.530 3.258 -2.148 0.00 0.00 +0.024 C ENDBRANCH 30 35 ENDBRANCH 22 31 ENDBRANCH 1 22 BRANCH 5 37 ATOM 37 C LIG 1 2.881 -0.027 2.285 0.00 0.00 +0.114 C BRANCH 37 38 ATOM 38 C LIG 1 3.605 1.205 1.716 0.00 0.00 +0.020 C BRANCH 38 39 ATOM 39 C LIG 1 2.645 2.257 1.146 0.00 0.00 +0.013 C BRANCH 39 40 ATOM 40 C LIG 1 3.408 3.356 0.417 0.00 0.00 +0.120 C BRANCH 40 41 ATOM 41 C LIG 1 2.494 4.386 -0.192 0.00 0.00 +0.305 C ATOM 42 O LIG 1 2.426 5.543 0.206 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 1.772 3.939 -1.249 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 1.875 2.989 -1.454 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12