REMARK Name = BDB064625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.112 0.516 -2.244 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.671 -0.217 -1.170 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.211 -1.025 -0.873 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.399 1.347 -2.801 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.644 -1.440 -1.043 0.00 0.00 +0.237 C ATOM 6 N LIG 1 3.122 -1.017 -2.247 0.00 0.00 -0.286 N ATOM 7 C LIG 1 2.601 0.307 -2.626 0.00 0.00 +0.164 C ATOM 8 C LIG 1 2.749 0.323 -4.149 0.00 0.00 +0.065 C ATOM 9 C LIG 1 2.460 -1.129 -4.529 0.00 0.00 +0.134 C ATOM 10 C LIG 1 3.144 -1.909 -3.404 0.00 0.00 +0.140 C ATOM 11 O LIG 1 3.960 -2.624 -0.877 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 2.997 -1.441 -5.801 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 2.594 -0.839 -6.451 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 3.727 -0.441 0.131 0.00 0.00 +0.160 C BRANCH 14 15 ATOM 15 N LIG 1 2.950 -0.997 1.234 0.00 0.00 -0.304 N ATOM 16 H LIG 1 2.692 -1.982 1.193 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 2.462 -0.208 2.246 0.00 0.00 +0.211 C ATOM 18 O LIG 1 2.662 1.006 2.305 0.00 0.00 -0.276 OA ATOM 19 C LIG 1 1.649 -0.949 3.276 0.00 0.00 +0.109 C ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 5.189 -0.134 0.512 0.00 0.00 +0.042 C BRANCH 20 21 ATOM 21 C LIG 1 5.931 -1.312 1.155 0.00 0.00 +0.071 C BRANCH 21 23 ATOM 22 C LIG 1 7.355 0.228 2.994 0.00 0.00 +0.084 C ATOM 23 S LIG 1 7.659 -0.882 1.596 0.00 0.00 -0.164 S ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 -0.713 -0.168 -0.694 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 -0.921 -1.447 0.141 0.00 0.00 +0.231 C ATOM 26 O LIG 1 0.016 -2.097 0.610 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -2.211 -1.849 0.337 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -2.373 -2.651 0.931 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -3.010 -1.271 0.096 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 -0.977 1.094 0.148 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 -2.448 1.352 0.388 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -3.287 1.710 -0.675 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.657 1.896 -0.467 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -5.224 1.740 0.808 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -4.371 1.401 1.870 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -3.000 1.212 1.667 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 -6.668 1.925 1.019 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -7.150 2.852 1.957 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -8.523 3.032 2.152 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -9.437 2.286 1.409 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.980 1.357 0.479 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -7.607 1.180 0.285 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 12