REMARK Name = BDB061602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.063 1.214 0.365 0.00 0.00 +0.217 A ATOM 2 N LIG 1 -0.782 0.173 -0.062 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -1.504 0.318 -1.194 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.491 1.495 -1.910 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -0.714 2.508 -1.399 0.00 0.00 +0.110 A ATOM 6 N LIG 1 -0.014 2.393 -0.257 0.00 0.00 -0.208 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.282 -0.868 -1.611 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.769 -2.165 -1.398 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -2.469 -3.307 -1.801 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -3.707 -3.148 -2.443 0.00 0.00 +0.204 A ATOM 11 C LIG 1 -4.265 -1.876 -2.628 0.00 0.00 +0.166 A ATOM 12 C LIG 1 -3.544 -0.748 -2.226 0.00 0.00 +0.059 A BRANCH 9 13 ATOM 13 O LIG 1 -2.030 -4.595 -1.635 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 -0.892 -4.795 -0.807 0.00 0.00 +0.277 C ENDBRANCH 9 13 BRANCH 10 15 ATOM 15 O LIG 1 -4.427 -4.261 -2.816 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -4.076 -4.638 -4.146 0.00 0.00 +0.277 C ENDBRANCH 10 15 BRANCH 11 17 ATOM 17 O LIG 1 -5.489 -1.819 -3.247 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -6.317 -0.719 -2.892 0.00 0.00 +0.277 C ENDBRANCH 11 17 ENDBRANCH 3 7 BRANCH 1 19 ATOM 19 N LIG 1 0.663 1.011 1.528 0.00 0.00 -0.309 N ATOM 20 H LIG 1 0.633 0.012 1.705 0.00 0.00 +0.149 HD BRANCH 19 21 ATOM 21 C LIG 1 2.010 1.547 1.461 0.00 0.00 +0.139 C BRANCH 21 25 ATOM 22 C LIG 1 4.277 0.036 4.829 0.00 0.00 +0.120 A ATOM 23 C LIG 1 3.268 0.983 5.018 0.00 0.00 +0.046 A ATOM 24 C LIG 1 2.536 1.473 3.933 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.808 1.024 2.635 0.00 0.00 -0.030 A ATOM 26 C LIG 1 3.818 0.069 2.449 0.00 0.00 +0.009 A ATOM 27 C LIG 1 4.549 -0.420 3.539 0.00 0.00 +0.046 A BRANCH 22 29 ATOM 28 C LIG 1 5.958 -1.312 5.834 0.00 0.00 +0.277 C ATOM 29 O LIG 1 4.913 -0.357 5.973 0.00 0.00 -0.495 OA ENDBRANCH 22 29 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 5 30 ATOM 30 S LIG 1 -0.658 4.076 -2.251 0.00 0.00 -0.029 S BRANCH 30 31 ATOM 31 C LIG 1 1.022 4.405 -2.041 0.00 0.00 +0.215 A ATOM 32 N LIG 1 1.561 5.048 -0.966 0.00 0.00 -0.223 N ATOM 33 C LIG 1 0.938 5.611 0.199 0.00 0.00 +0.177 C ATOM 34 N LIG 1 2.900 5.105 -1.108 0.00 0.00 -0.043 NA ATOM 35 N LIG 1 3.151 4.513 -2.270 0.00 0.00 -0.022 NA ATOM 36 N LIG 1 1.991 4.076 -2.865 0.00 0.00 -0.101 NA ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10