REMARK Name = BDB016857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.294 -0.976 0.008 0.00 0.00 -0.252 N ATOM 2 C LIG 1 0.476 0.221 -0.413 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.884 -0.271 -0.105 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.875 -1.500 0.472 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -2.123 -1.947 0.731 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -2.924 -0.979 0.303 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -2.191 0.080 -0.256 0.00 0.00 -0.323 N ATOM 8 C LIG 1 0.473 -1.991 0.597 0.00 0.00 +0.272 C ATOM 9 O LIG 1 0.796 -3.061 1.087 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 5.399 0.991 -2.000 0.00 0.00 +0.047 C ATOM 11 C LIG 1 4.741 -0.086 -1.175 0.00 0.00 -0.004 A ATOM 12 C LIG 1 5.486 -1.154 -0.588 0.00 0.00 +0.164 A ATOM 13 N LIG 1 4.796 -2.124 0.114 0.00 0.00 -0.282 N ATOM 14 C LIG 1 5.762 -3.014 0.530 0.00 0.00 +0.169 A ATOM 15 N LIG 1 6.947 -2.596 0.125 0.00 0.00 -0.131 NA ATOM 16 C LIG 1 3.419 -2.094 0.316 0.00 0.00 +0.118 A ATOM 17 C LIG 1 2.675 -1.085 -0.185 0.00 0.00 +0.055 A ATOM 18 N LIG 1 6.772 -1.430 -0.579 0.00 0.00 -0.129 NA ATOM 19 C LIG 1 3.400 -0.077 -0.978 0.00 0.00 +0.032 A BRANCH 14 20 ATOM 20 C LIG 1 5.480 -4.231 1.320 0.00 0.00 +0.289 C ATOM 21 F LIG 1 4.502 -4.977 0.738 0.00 0.00 -0.241 F ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 2 22 ATOM 22 C LIG 1 0.840 1.480 0.361 0.00 0.00 -0.021 A ATOM 23 C LIG 1 1.157 2.664 -0.330 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.497 3.828 0.365 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.520 3.823 1.757 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 1.933 5.258 2.610 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 1.208 2.663 2.461 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.870 1.498 1.768 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 -4.350 -0.968 0.329 0.00 0.00 -0.005 C ATOM 30 C LIG 1 -5.192 -0.119 1.253 0.00 0.00 +0.066 C ATOM 31 C LIG 1 -6.638 -0.042 0.768 0.00 0.00 +0.165 C ATOM 32 O LIG 1 -7.139 -1.353 0.526 0.00 0.00 -0.375 OA ATOM 33 C LIG 1 -6.463 -1.999 -0.555 0.00 0.00 +0.187 C ATOM 34 C LIG 1 -4.974 -1.833 -0.496 0.00 0.00 +0.008 C ENDBRANCH 6 29 BRANCH 7 35 ATOM 35 C LIG 1 -2.741 1.253 -0.930 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -2.649 2.513 -0.072 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -2.147 1.476 -2.322 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 5