REMARK Name = BDB015818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.549 2.500 -0.848 0.00 0.00 +0.106 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.732 2.330 0.158 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.303 3.093 -0.327 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.132 4.069 -0.535 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.636 1.117 0.342 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.019 3.107 0.517 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -3.928 1.852 -0.405 0.00 0.00 +0.218 C ATOM 8 N LIG 1 -3.083 2.114 0.656 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -2.809 1.292 1.189 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.063 2.610 -1.361 0.00 0.00 -0.275 OA BRANCH 7 11 ATOM 11 C LIG 1 -4.723 0.561 -0.272 0.00 0.00 +0.131 C BRANCH 11 15 ATOM 12 C LIG 1 -2.264 -2.982 0.111 0.00 0.00 +0.161 A ATOM 13 C LIG 1 -2.022 -2.072 -0.935 0.00 0.00 +0.162 A ATOM 14 C LIG 1 -2.838 -0.939 -1.062 0.00 0.00 +0.053 A ATOM 15 C LIG 1 -3.859 -0.674 -0.135 0.00 0.00 -0.035 A ATOM 16 C LIG 1 -4.072 -1.575 0.914 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -3.280 -2.719 1.037 0.00 0.00 +0.049 A BRANCH 13 18 ATOM 18 O LIG 1 -0.988 -2.381 -1.787 0.00 0.00 -0.491 OA ATOM 19 C LIG 1 -0.571 -1.366 -2.692 0.00 0.00 +0.277 C ENDBRANCH 13 18 BRANCH 12 21 ATOM 20 C LIG 1 -1.994 -5.228 0.821 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -1.446 -4.086 0.173 0.00 0.00 -0.491 OA ENDBRANCH 12 21 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 22 ATOM 22 C LIG 1 -1.833 3.961 1.790 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -1.544 3.129 3.044 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -3.058 4.849 2.025 0.00 0.00 +0.009 C ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 2.651 2.442 0.244 0.00 0.00 +0.135 C BRANCH 25 26 ATOM 26 O LIG 1 2.781 3.749 0.836 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 1.963 3.897 1.344 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 2.431 1.429 1.380 0.00 0.00 +0.042 C BRANCH 28 29 ATOM 29 C LIG 1 2.251 -0.031 0.964 0.00 0.00 +0.098 C BRANCH 29 30 ATOM 30 C LIG 1 3.467 -0.659 0.317 0.00 0.00 +0.213 C ATOM 31 N LIG 1 3.376 -1.968 -0.066 0.00 0.00 -0.315 N ATOM 32 H LIG 1 4.201 -2.295 -0.553 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 4.516 -0.052 0.117 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 2.174 -2.794 -0.103 0.00 0.00 +0.109 C BRANCH 34 35 ATOM 35 C LIG 1 2.479 -4.286 0.040 0.00 0.00 +0.054 C BRANCH 35 36 ATOM 36 C LIG 1 2.783 -4.688 1.466 0.00 0.00 -0.046 A ATOM 37 C LIG 1 4.049 -4.468 2.025 0.00 0.00 +0.004 A ATOM 38 C LIG 1 4.313 -4.833 3.348 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.315 -5.418 4.123 0.00 0.00 +0.000 A ATOM 40 C LIG 1 2.051 -5.638 3.579 0.00 0.00 +0.000 A ATOM 41 C LIG 1 1.786 -5.271 2.260 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 1 42 ATOM 42 C LIG 1 2.058 3.323 -2.057 0.00 0.00 +0.060 C BRANCH 42 43 ATOM 43 C LIG 1 1.161 3.189 -3.268 0.00 0.00 -0.046 A ATOM 44 C LIG 1 0.237 4.190 -3.590 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -0.603 4.051 -4.696 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -0.526 2.914 -5.494 0.00 0.00 +0.000 A ATOM 47 C LIG 1 0.394 1.913 -5.186 0.00 0.00 +0.000 A ATOM 48 C LIG 1 1.235 2.047 -4.079 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18