REMARK Name = BDB054576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.358 0.498 -2.494 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.117 -0.528 -1.425 0.00 0.00 +0.057 A ATOM 3 N LIG 1 1.252 -0.971 -0.764 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 1.148 -1.870 0.190 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.174 -2.377 0.525 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -1.280 -1.919 -0.146 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.363 -2.574 0.397 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -1.823 -3.396 1.373 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.458 -3.272 1.448 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.123 -0.974 -1.142 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.870 -2.462 0.047 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.872 -3.162 0.680 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -6.040 -2.773 0.090 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -5.863 -1.867 -0.895 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.537 -1.684 -0.917 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -7.382 -3.213 0.418 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -8.186 -2.138 1.125 0.00 0.00 +0.239 C ATOM 18 N LIG 1 -8.140 -0.898 0.516 0.00 0.00 -0.280 N ATOM 19 H LIG 1 -7.504 -0.804 -0.284 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 -8.855 -2.422 2.117 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.798 0.289 0.908 0.00 0.00 +0.088 A ATOM 22 C LIG 1 -8.570 1.456 0.169 0.00 0.00 +0.235 A ATOM 23 F LIG 1 -7.735 1.390 -0.883 0.00 0.00 -0.182 F ATOM 24 N LIG 1 -9.127 2.661 0.427 0.00 0.00 -0.226 NA ATOM 25 C LIG 1 -9.960 2.713 1.485 0.00 0.00 +0.114 A ATOM 26 C LIG 1 -10.259 1.621 2.284 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -9.668 0.391 1.989 0.00 0.00 +0.029 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 2.236 -2.356 0.892 0.00 0.00 -0.290 N ATOM 29 H LIG 1 1.968 -3.048 1.591 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 3.551 -2.041 0.809 0.00 0.00 +0.091 A ATOM 31 S LIG 1 4.727 -2.791 1.814 0.00 0.00 +0.027 S ATOM 32 N LIG 1 6.038 -1.984 1.211 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 5.627 -1.125 0.275 0.00 0.00 +0.066 A ATOM 34 C LIG 1 4.218 -1.144 -0.001 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 6.637 -0.255 -0.431 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 6.931 0.982 0.321 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 8.115 1.670 -0.218 0.00 0.00 +0.088 C ATOM 38 C LIG 1 7.775 2.889 -1.088 0.00 0.00 +0.000 C ATOM 39 C LIG 1 9.033 3.509 -1.693 0.00 0.00 +0.009 C ATOM 40 C LIG 1 6.991 3.929 -0.275 0.00 0.00 +0.006 C ATOM 41 C LIG 1 6.134 3.288 0.815 0.00 0.00 +0.016 C ATOM 42 C LIG 1 5.754 1.852 0.459 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 8