REMARK Name = BDB033347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.267 -2.670 -0.608 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.986 -1.507 0.186 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.540 -2.033 0.325 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.552 -1.438 -0.687 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.814 -2.114 -0.535 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.361 -2.071 0.832 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.393 -2.624 1.794 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.982 -1.955 1.746 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.149 -3.399 -0.075 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.682 -2.482 -0.988 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.528 -3.247 -0.863 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.575 -4.591 -1.012 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.776 -5.148 -1.237 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.943 -4.500 -1.333 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.865 -3.164 -1.194 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.710 -1.125 -0.852 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.471 1.044 -1.768 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.528 -0.345 -1.976 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.401 -0.834 -3.282 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.216 0.054 -4.348 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.152 1.424 -4.111 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.971 2.262 -5.139 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.271 1.933 -2.827 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.814 1.828 0.162 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.554 1.598 -0.408 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.480 1.836 0.140 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.888 2.866 -0.762 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.090 1.577 -0.551 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.929 0.499 0.139 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.879 2.353 1.546 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -6.279 1.382 2.565 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -6.274 3.752 1.673 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 1.831 -0.733 1.237 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 3.100 -0.236 0.501 0.00 0.00 +0.132 C ATOM 35 O LIG 1 3.454 1.069 0.999 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 4.495 1.043 1.980 0.00 0.00 +0.180 C ATOM 37 C LIG 1 5.816 0.612 1.315 0.00 0.00 +0.103 C ATOM 38 C LIG 1 5.595 -0.550 0.332 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.262 -1.241 0.585 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 6.378 1.746 0.530 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 5.638 2.273 0.055 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 7.372 2.830 1.332 0.00 0.00 +0.097 S ATOM 43 O LIG 1 7.280 4.069 0.600 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 7.100 2.745 2.746 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 8.859 2.156 1.028 0.00 0.00 -0.165 NA ATOM 46 C LIG 1 9.518 2.007 -0.295 0.00 0.00 +0.121 C ATOM 47 C LIG 1 10.452 0.928 0.317 0.00 0.00 +0.025 C ATOM 48 C LIG 1 11.835 1.422 0.702 0.00 0.00 +0.169 C ATOM 49 O LIG 1 12.754 0.856 -0.254 0.00 0.00 -0.379 OA ATOM 50 C LIG 1 11.996 0.130 -1.232 0.00 0.00 +0.160 C ATOM 51 C LIG 1 10.720 -0.291 -0.531 0.00 0.00 +0.040 C ATOM 52 C LIG 1 9.400 0.843 1.449 0.00 0.00 +0.121 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11