REMARK Name = BDB033360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.378 0.752 -1.308 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -3.893 1.551 -0.227 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -2.434 1.699 0.262 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -2.051 3.113 0.712 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -0.746 3.107 1.522 0.00 0.00 +0.085 C ATOM 6 N LIG 1 0.131 2.007 1.109 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -0.471 0.704 1.456 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -1.999 0.665 1.301 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.072 1.351 -1.206 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.372 0.097 -2.559 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.045 0.516 -2.531 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.343 0.668 -3.676 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.994 0.452 -4.830 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.276 0.089 -4.959 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.943 -0.079 -3.803 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -6.127 -0.106 -1.439 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.738 -1.466 0.404 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.047 -1.335 -0.812 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.347 -2.444 -1.308 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.332 -3.645 -0.592 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.008 -3.740 0.619 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.982 -4.892 1.300 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.707 -2.658 1.133 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -8.784 -0.094 0.687 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -7.438 -0.317 1.000 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.790 0.381 1.777 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -10.148 0.535 2.654 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.458 1.026 1.379 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -10.429 1.804 0.490 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -9.597 -1.015 -0.139 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -9.581 -0.701 -1.635 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -10.779 -1.041 -2.178 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -8.653 -1.470 -2.264 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 1.482 2.155 1.691 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 2.580 1.221 1.116 0.00 0.00 +0.132 C ATOM 36 O LIG 1 2.449 -0.102 1.656 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 2.645 -1.174 0.725 0.00 0.00 +0.180 C ATOM 38 C LIG 1 3.891 -0.962 -0.144 0.00 0.00 +0.103 C ATOM 39 C LIG 1 3.796 0.363 -0.918 0.00 0.00 +0.025 C ATOM 40 C LIG 1 2.666 1.262 -0.412 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 5.122 -0.910 0.709 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 4.969 -0.280 1.502 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 5.605 -2.380 1.384 0.00 0.00 +0.097 S ATOM 44 O LIG 1 5.132 -2.368 2.745 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 5.297 -3.438 0.454 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 7.256 -2.134 1.390 0.00 0.00 -0.162 NA ATOM 47 C LIG 1 7.977 -0.997 2.028 0.00 0.00 +0.143 C ATOM 48 C LIG 1 8.533 -0.559 0.652 0.00 0.00 +0.150 C ATOM 49 C LIG 1 8.101 -1.965 0.175 0.00 0.00 +0.143 C BRANCH 48 50 ATOM 50 O LIG 1 9.946 -0.247 0.603 0.00 0.00 -0.369 OA BRANCH 50 51 ATOM 51 C LIG 1 10.458 0.112 -0.679 0.00 0.00 +0.195 C BRANCH 51 52 ATOM 52 C LIG 1 11.957 -0.057 -0.708 0.00 0.00 -0.022 A ATOM 53 C LIG 1 12.750 0.345 0.377 0.00 0.00 +0.006 A ATOM 54 C LIG 1 14.140 0.218 0.328 0.00 0.00 +0.000 A ATOM 55 C LIG 1 14.754 -0.301 -0.811 0.00 0.00 +0.000 A ATOM 56 C LIG 1 13.980 -0.692 -1.901 0.00 0.00 +0.000 A ATOM 57 C LIG 1 12.588 -0.568 -1.853 0.00 0.00 +0.006 A ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 15