REMARK Name = BDB033337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.444 -1.314 1.336 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.800 -2.180 0.336 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.420 -1.550 -0.342 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.426 -1.108 0.721 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.759 -0.575 0.159 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -3.447 -1.459 1.057 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.276 -2.240 1.338 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.764 -0.173 1.742 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.470 -0.855 2.340 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.440 -1.098 1.996 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -5.469 -0.221 1.659 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -6.408 0.025 2.644 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -6.356 -0.495 3.884 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.326 -1.321 4.109 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -4.373 -1.654 3.228 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.576 0.267 0.382 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.933 1.585 0.203 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.785 1.901 -0.865 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -7.141 3.224 -1.136 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.641 4.231 -0.323 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.980 5.503 -0.565 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.783 3.943 0.736 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.414 2.620 0.993 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -7.276 0.852 -1.772 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -8.490 0.213 -1.487 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -6.577 0.629 -2.758 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -9.313 0.512 -0.291 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.550 -0.727 0.577 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -10.628 1.195 -0.670 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -8.995 -0.802 -2.441 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -9.288 -0.217 -3.826 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.081 -2.027 -2.527 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.204 -0.192 0.757 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.320 0.239 0.348 0.00 0.00 +0.103 C ATOM 35 C LIG 1 5.432 0.497 -0.885 0.00 0.00 +0.180 C ATOM 36 O LIG 1 4.064 0.640 -0.512 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 3.480 -0.587 -0.030 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.474 -1.408 0.813 0.00 0.00 +0.034 C ATOM 39 C LIG 1 5.546 -0.520 1.434 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.523 -0.519 -0.093 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 7.307 -1.477 -0.375 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 8.819 -0.596 0.974 0.00 0.00 +0.098 S ATOM 43 O LIG 1 8.756 0.534 1.867 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 8.851 -1.960 1.444 0.00 0.00 -0.141 OA BRANCH 42 46 ATOM 45 C LIG 1 10.264 0.982 -0.707 0.00 0.00 +0.106 C ATOM 46 N LIG 1 10.064 -0.376 -0.113 0.00 0.00 -0.161 NA ATOM 47 C LIG 1 10.312 -1.401 -1.146 0.00 0.00 +0.111 C ATOM 48 C LIG 1 10.281 -0.634 -2.460 0.00 0.00 +0.019 C ATOM 49 C LIG 1 10.894 0.699 -2.077 0.00 0.00 +0.024 C BRANCH 45 50 ATOM 50 C LIG 1 11.136 1.875 0.190 0.00 0.00 +0.180 C BRANCH 50 52 ATOM 51 C LIG 1 13.217 2.048 1.290 0.00 0.00 +0.194 C ATOM 52 O LIG 1 12.470 1.363 0.292 0.00 0.00 -0.381 OA ENDBRANCH 50 52 ENDBRANCH 45 50 ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 13