REMARK Name = BDB019500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.183 3.581 -1.519 0.00 0.00 -0.222 N ATOM 2 C LIG 1 1.489 2.392 -1.434 0.00 0.00 +0.073 A ATOM 3 C LIG 1 2.377 1.384 -1.854 0.00 0.00 +0.017 A ATOM 4 C LIG 1 1.895 0.051 -1.863 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.575 -0.233 -1.461 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.298 0.775 -1.046 0.00 0.00 -0.014 A ATOM 7 C LIG 1 3.638 2.022 -2.149 0.00 0.00 -0.023 A ATOM 8 C LIG 1 4.904 1.385 -2.607 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.167 2.101 -1.036 0.00 0.00 +0.036 A ATOM 10 C LIG 1 3.474 3.373 -1.915 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.673 0.459 -0.632 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.525 -0.314 -1.412 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -3.796 -0.649 -1.078 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 -4.313 -0.213 0.101 0.00 0.00 +0.138 A ATOM 15 C LIG 1 -3.523 0.587 0.933 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -2.212 0.918 0.569 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -5.657 -0.570 0.453 0.00 0.00 -0.305 N ATOM 18 C LIG 1 -6.507 -1.132 -0.518 0.00 0.00 +0.110 A ATOM 19 C LIG 1 -7.780 -1.475 -0.245 0.00 0.00 +0.103 A ATOM 20 N LIG 1 -8.333 -1.289 1.025 0.00 0.00 -0.353 N ATOM 21 C LIG 1 -9.684 -1.739 1.340 0.00 0.00 +0.148 C ATOM 22 C LIG 1 -7.481 -0.781 2.010 0.00 0.00 +0.103 A ATOM 23 C LIG 1 -6.207 -0.435 1.737 0.00 0.00 +0.110 A ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 2.748 -1.077 -2.298 0.00 0.00 +0.245 C ATOM 25 N LIG 1 2.791 -2.137 -1.419 0.00 0.00 -0.307 N ATOM 26 H LIG 1 2.499 -1.963 -0.461 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.351 -1.040 -3.361 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 3.733 -3.221 -1.604 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 C LIG 1 3.211 -4.463 -0.948 0.00 0.00 +0.052 A ATOM 30 C LIG 1 3.039 -4.397 0.536 0.00 0.00 +0.255 A ATOM 31 O LIG 1 3.248 -3.363 1.165 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 2.616 -5.540 1.167 0.00 0.00 -0.326 N ATOM 33 H LIG 1 2.506 -5.467 2.172 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 2.315 -6.717 0.528 0.00 0.00 +0.017 A ATOM 35 C LIG 1 1.845 -7.858 1.375 0.00 0.00 +0.063 C ATOM 36 C LIG 1 2.450 -6.781 -0.804 0.00 0.00 +0.041 A ATOM 37 C LIG 1 2.916 -5.631 -1.550 0.00 0.00 +0.052 A ATOM 38 CL LIG 1 3.077 -5.863 -3.259 0.00 0.00 -0.083 Cl ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 S LIG 1 1.637 5.076 -0.898 0.00 0.00 +0.061 S ATOM 40 O LIG 1 0.263 5.199 -1.347 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 2.643 6.051 -1.278 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 1.651 4.995 0.923 0.00 0.00 +0.112 C ATOM 43 C LIG 1 0.306 4.809 1.587 0.00 0.00 +0.034 C ATOM 44 C LIG 1 0.948 6.174 1.561 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 2.940 4.441 1.450 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 4.035 5.169 3.596 0.00 0.00 +0.004 C ATOM 47 C LIG 1 3.123 4.433 2.946 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9