REMARK Name = BDB031944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.214 -0.022 1.158 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.155 0.928 1.007 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.871 0.457 1.814 0.00 0.00 +0.068 A ATOM 4 C LIG 1 2.105 1.103 1.944 0.00 0.00 +0.031 A ATOM 5 C LIG 1 2.324 2.293 1.221 0.00 0.00 -0.041 A ATOM 6 C LIG 1 1.282 2.787 0.419 0.00 0.00 +0.005 A ATOM 7 N LIG 1 0.379 -0.683 2.383 0.00 0.00 -0.275 N ATOM 8 H LIG 1 0.846 -1.288 3.049 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.051 2.123 0.292 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.871 -0.993 2.010 0.00 0.00 -0.158 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.644 3.018 1.347 0.00 0.00 +0.040 C ATOM 12 C LIG 1 4.928 2.429 0.796 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.055 1.125 0.060 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.261 0.528 0.454 0.00 0.00 +0.038 A ATOM 15 C LIG 1 6.703 -0.686 -0.031 0.00 0.00 +0.027 A ATOM 16 C LIG 1 5.896 -1.333 -0.971 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.685 -0.757 -1.399 0.00 0.00 +0.120 A ATOM 18 N LIG 1 6.912 1.354 1.372 0.00 0.00 -0.284 N ATOM 19 H LIG 1 7.809 1.171 1.793 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.268 0.479 -0.881 0.00 0.00 +0.052 A ATOM 21 C LIG 1 6.195 2.512 1.615 0.00 0.00 +0.228 C ATOM 22 O LIG 1 6.503 3.438 2.347 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 4.328 3.641 0.147 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 3.827 -1.298 -2.319 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 4.171 -2.570 -2.854 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -2.385 0.101 0.490 0.00 0.00 -0.294 N ATOM 27 H LIG 1 -2.501 0.884 -0.148 0.00 0.00 +0.154 HD BRANCH 26 29 ATOM 28 C LIG 1 -4.603 -0.359 -0.387 0.00 0.00 +0.146 A ATOM 29 C LIG 1 -3.573 -0.661 0.533 0.00 0.00 +0.093 A ATOM 30 C LIG 1 -3.800 -1.733 1.398 0.00 0.00 +0.140 A ATOM 31 N LIG 1 -4.938 -2.473 1.431 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -5.893 -2.111 0.543 0.00 0.00 +0.180 A ATOM 33 C LIG 1 -5.791 -1.084 -0.378 0.00 0.00 +0.094 A BRANCH 32 34 ATOM 34 S LIG 1 -7.386 -3.072 0.610 0.00 0.00 +0.011 S ATOM 35 O LIG 1 -8.431 -2.194 1.110 0.00 0.00 -0.168 OA ATOM 36 O LIG 1 -7.527 -3.719 -0.683 0.00 0.00 -0.168 OA ATOM 37 C LIG 1 -7.092 -4.327 1.827 0.00 0.00 +0.202 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -4.348 0.699 -1.230 0.00 0.00 -0.490 OA BRANCH 38 40 ATOM 39 C LIG 1 -4.469 1.773 -3.354 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -5.095 0.729 -2.448 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7