REMARK Name = BDB061650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.226 0.368 -1.141 0.00 0.00 +0.197 C ATOM 2 C LIG 1 0.754 0.805 0.238 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.941 0.664 0.554 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.068 1.455 1.115 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.419 1.643 1.988 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -1.505 1.201 1.299 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -2.270 2.479 1.674 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -2.160 3.815 0.425 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -3.152 3.080 -0.909 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -3.154 3.937 -2.154 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -2.043 4.100 -3.013 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -2.147 4.957 -4.125 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.332 5.637 -4.404 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.429 5.478 -3.568 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.708 3.454 -2.843 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.328 3.949 -3.259 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.815 2.234 -2.269 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -4.340 4.641 -2.455 0.00 0.00 +0.005 A ATOM 19 C LIG 1 0.430 1.517 -2.133 0.00 0.00 +0.264 C ENDROOT BRANCH 6 20 ATOM 20 C LIG 1 -1.645 0.205 2.475 0.00 0.00 +0.236 C ATOM 21 N LIG 1 -2.788 -0.591 2.544 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -2.829 -1.596 3.596 0.00 0.00 +0.131 C ATOM 23 C LIG 1 -3.641 -0.854 1.394 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -0.782 0.187 3.361 0.00 0.00 -0.274 OA ENDBRANCH 6 20 BRANCH 1 26 ATOM 25 C LIG 1 0.513 -2.072 -1.068 0.00 0.00 +0.234 C ATOM 26 N LIG 1 0.941 -0.842 -1.532 0.00 0.00 -0.300 N ATOM 27 H LIG 1 1.952 -0.760 -1.685 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -0.562 -2.214 -0.487 0.00 0.00 -0.274 OA BRANCH 25 31 ATOM 29 C LIG 1 3.723 -2.288 -0.834 0.00 0.00 +0.217 C ATOM 30 N LIG 1 2.692 -3.139 -0.519 0.00 0.00 -0.290 N ATOM 31 C LIG 1 1.494 -3.231 -1.364 0.00 0.00 +0.162 C ATOM 32 C LIG 1 0.901 -4.598 -1.017 0.00 0.00 +0.033 C ATOM 33 C LIG 1 1.315 -4.801 0.436 0.00 0.00 +0.021 C ATOM 34 C LIG 1 2.712 -4.203 0.476 0.00 0.00 +0.108 C ATOM 35 O LIG 1 3.612 -1.474 -1.755 0.00 0.00 -0.276 OA BRANCH 29 36 ATOM 36 C LIG 1 4.986 -2.333 0.001 0.00 0.00 +0.105 C BRANCH 36 37 ATOM 37 C LIG 1 5.018 -1.165 0.977 0.00 0.00 +0.105 C BRANCH 37 41 ATOM 38 C LIG 1 2.370 -0.964 3.676 0.00 0.00 +0.128 C ATOM 39 N LIG 1 3.238 -0.709 2.556 0.00 0.00 -0.318 N ATOM 40 H LIG 1 2.877 -0.097 1.820 0.00 0.00 +0.148 HD ATOM 41 C LIG 1 4.300 -1.524 2.258 0.00 0.00 +0.213 C ATOM 42 O LIG 1 4.651 -2.474 2.953 0.00 0.00 -0.276 OA ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 25 31 ENDBRANCH 1 26 TORSDOF 6