REMARK Name = BDB001217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.766 -2.760 0.829 0.00 0.00 +0.253 C ATOM 2 N LIG 1 1.727 -2.442 1.770 0.00 0.00 -0.307 N ATOM 3 H LIG 1 1.550 -1.654 2.375 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.025 -3.481 -0.133 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -0.791 -2.090 3.623 0.00 0.00 +0.067 C ATOM 6 C LIG 1 -1.208 -1.833 2.219 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.530 -2.152 1.053 0.00 0.00 +0.097 A ATOM 8 S LIG 1 -1.499 -1.734 -0.299 0.00 0.00 -0.062 S ATOM 9 C LIG 1 -2.718 -1.107 0.740 0.00 0.00 +0.109 A ATOM 10 N LIG 1 -2.436 -1.219 2.025 0.00 0.00 -0.243 NA BRANCH 9 11 ATOM 11 C LIG 1 -3.963 -0.501 0.222 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.274 -0.400 -1.139 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -5.474 0.187 -1.566 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -6.415 0.697 -0.654 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -6.101 0.593 0.707 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -4.901 0.006 1.134 0.00 0.00 +0.011 A BRANCH 14 17 ATOM 17 C LIG 1 -7.721 1.333 -1.162 0.00 0.00 -0.013 C ATOM 18 C LIG 1 -7.394 2.534 -2.075 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -8.642 1.853 -0.035 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -8.527 0.289 -1.965 0.00 0.00 +0.015 C ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 3.109 -2.828 1.597 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 3.913 -1.689 1.026 0.00 0.00 -0.030 A ATOM 23 C LIG 1 4.647 -0.838 1.865 0.00 0.00 +0.009 A ATOM 24 C LIG 1 5.365 0.233 1.329 0.00 0.00 +0.046 A ATOM 25 C LIG 1 5.371 0.448 -0.047 0.00 0.00 +0.122 A ATOM 26 C LIG 1 4.609 -0.358 -0.886 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.892 -1.431 -0.353 0.00 0.00 +0.009 A BRANCH 25 28 ATOM 28 O LIG 1 6.038 1.532 -0.537 0.00 0.00 -0.475 OA BRANCH 28 29 ATOM 29 C LIG 1 7.358 1.287 -1.072 0.00 0.00 +0.200 C ATOM 30 C LIG 1 7.269 0.768 -2.513 0.00 0.00 +0.067 C ATOM 31 C LIG 1 8.250 0.370 -0.222 0.00 0.00 +0.067 C BRANCH 29 32 ATOM 32 C LIG 1 8.021 2.673 -1.094 0.00 0.00 +0.348 C ATOM 33 O LIG 1 8.539 3.227 -2.052 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 8.022 3.294 0.108 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 8.438 4.161 -0.075 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9