REMARK Name = BDB000336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.074 -0.633 -1.782 0.00 0.00 +0.105 C ATOM 2 N LIG 1 -0.555 0.251 -0.706 0.00 0.00 -0.265 N ATOM 3 C LIG 1 -1.392 1.316 -0.308 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.510 1.728 0.847 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.140 2.035 -1.443 0.00 0.00 +0.178 C ATOM 6 N LIG 1 -2.705 1.138 -2.461 0.00 0.00 -0.306 NA ATOM 7 H LIG 1 -3.490 0.624 -2.063 0.00 0.00 +0.122 HD ATOM 8 C LIG 1 -1.667 0.220 -2.926 0.00 0.00 +0.105 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.568 -0.168 0.099 0.00 0.00 +0.037 A ATOM 10 C LIG 1 1.141 0.697 1.042 0.00 0.00 +0.027 A ATOM 11 C LIG 1 2.250 0.318 1.809 0.00 0.00 +0.047 A ATOM 12 C LIG 1 2.835 -0.933 1.647 0.00 0.00 +0.121 A ATOM 13 C LIG 1 2.296 -1.804 0.709 0.00 0.00 +0.047 A ATOM 14 C LIG 1 1.181 -1.422 -0.058 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 O LIG 1 3.913 -1.171 2.449 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 4.620 -2.394 2.255 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 5.849 -2.435 3.167 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 6.984 -1.539 2.674 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.637 -0.168 2.841 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.602 0.717 2.258 0.00 0.00 +0.198 C BRANCH 20 21 ATOM 21 C LIG 1 7.402 0.874 0.765 0.00 0.00 +0.020 A ATOM 22 C LIG 1 8.494 1.010 -0.112 0.00 0.00 +0.125 A ATOM 23 C LIG 1 8.259 1.169 -1.484 0.00 0.00 +0.046 A ATOM 24 C LIG 1 6.955 1.212 -1.983 0.00 0.00 +0.004 A ATOM 25 C LIG 1 5.872 1.103 -1.117 0.00 0.00 +0.001 A ATOM 26 C LIG 1 6.096 0.943 0.248 0.00 0.00 +0.009 A BRANCH 22 27 ATOM 27 O LIG 1 9.737 0.969 0.464 0.00 0.00 -0.495 OA ATOM 28 C LIG 1 10.858 1.196 -0.382 0.00 0.00 +0.277 C ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 2 9 BRANCH 1 29 ATOM 29 C LIG 1 -2.072 -1.645 -1.161 0.00 0.00 +0.098 C BRANCH 29 30 ATOM 30 S LIG 1 -2.856 -2.816 -2.334 0.00 0.00 -0.123 S BRANCH 30 36 ATOM 31 N LIG 1 -7.250 -0.517 -0.577 0.00 0.00 -0.265 N ATOM 32 C LIG 1 -6.475 -1.007 -1.670 0.00 0.00 +0.079 A ATOM 33 C LIG 1 -6.900 -0.766 -2.983 0.00 0.00 +0.143 A ATOM 34 C LIG 1 -6.118 -1.157 -4.072 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -4.897 -1.797 -3.866 0.00 0.00 +0.018 A ATOM 36 C LIG 1 -4.451 -2.045 -2.569 0.00 0.00 +0.010 A ATOM 37 O LIG 1 -8.048 -0.096 -3.304 0.00 0.00 -0.481 OA ATOM 38 C LIG 1 -8.989 -0.062 -2.248 0.00 0.00 +0.325 C ATOM 39 C LIG 1 -5.257 -1.678 -1.481 0.00 0.00 +0.042 A ATOM 40 C LIG 1 -8.469 0.107 -0.826 0.00 0.00 +0.258 C ATOM 41 O LIG 1 -9.130 0.692 0.032 0.00 0.00 -0.272 OA BRANCH 31 42 ATOM 42 C LIG 1 -6.726 -0.493 0.790 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -5.782 0.692 1.022 0.00 0.00 +0.047 C BRANCH 43 44 ATOM 44 C LIG 1 -5.124 0.639 2.398 0.00 0.00 +0.161 C BRANCH 44 46 ATOM 45 C LIG 1 -6.774 1.672 3.763 0.00 0.00 +0.193 C ATOM 46 O LIG 1 -6.069 0.476 3.452 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 16