REMARK Name = BDB033216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.850 -0.846 0.080 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.585 -1.269 0.706 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.247 -0.116 1.275 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.489 0.941 0.190 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.403 2.106 0.623 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.517 1.353 0.083 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.631 0.632 -0.807 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.826 1.391 -0.449 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.595 0.168 -0.956 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.666 2.045 -0.387 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.657 2.453 0.501 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.694 3.188 -0.043 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.797 3.498 -1.351 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.811 3.030 -2.123 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.751 2.316 -1.710 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.661 2.278 1.859 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.476 1.010 2.362 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.226 -0.122 2.013 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.012 -1.334 2.687 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -4.027 -1.415 3.663 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -3.816 -2.579 4.291 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.278 -0.302 4.019 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.516 0.916 3.382 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.375 -0.051 1.087 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.408 -0.869 -0.057 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -7.286 0.704 1.423 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.666 -0.944 -0.836 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.833 -1.488 -0.005 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.029 0.379 -1.513 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.222 -1.596 -0.579 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -4.878 -1.212 -2.022 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.395 -3.113 -0.465 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 2.848 -0.433 1.086 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.097 -0.468 0.365 0.00 0.00 +0.102 C ATOM 35 C LIG 1 6.427 -0.332 1.738 0.00 0.00 +0.180 C ATOM 36 O LIG 1 5.104 0.214 1.644 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.296 -0.281 0.559 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.838 -1.579 -0.045 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.278 -1.405 -0.532 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 7.149 0.872 -0.289 0.00 0.00 -0.183 NA ATOM 41 H LIG 1 6.372 1.476 -0.004 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 8.594 1.734 -0.143 0.00 0.00 +0.079 S ATOM 43 O LIG 1 8.354 3.043 -0.711 0.00 0.00 -0.151 OA ATOM 44 O LIG 1 9.093 1.566 1.204 0.00 0.00 -0.151 OA BRANCH 42 49 ATOM 45 C LIG 1 11.982 -1.546 -2.380 0.00 0.00 +0.109 C ATOM 46 C LIG 1 11.131 -0.392 -2.018 0.00 0.00 +0.194 A ATOM 47 O LIG 1 11.248 0.728 -2.802 0.00 0.00 -0.446 OA ATOM 48 C LIG 1 10.378 1.617 -2.247 0.00 0.00 +0.246 A ATOM 49 C LIG 1 9.783 1.010 -1.169 0.00 0.00 +0.232 A ATOM 50 N LIG 1 10.257 -0.289 -1.037 0.00 0.00 -0.194 NA ENDBRANCH 42 49 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11