REMARK Name = BDB035650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.046 0.066 0.691 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.153 0.417 1.323 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.427 0.563 2.500 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.158 0.599 0.268 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.490 0.947 0.395 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.253 1.056 -0.775 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.650 0.796 -2.030 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.292 0.443 -2.141 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.559 0.351 -0.961 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.123 -0.002 -0.755 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.674 -0.814 1.163 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -2.419 -0.566 0.568 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.295 -0.185 1.324 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.458 -0.061 2.707 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.692 -0.305 3.316 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.792 -0.679 2.552 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.860 -1.231 0.296 0.00 0.00 +0.090 C BRANCH 17 18 ATOM 18 C LIG 1 -5.777 -0.036 -0.150 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -5.072 0.894 -1.174 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -4.620 2.226 -0.595 0.00 0.00 +0.166 C ATOM 21 S LIG 1 -6.021 3.212 -0.091 0.00 0.00 -0.031 S ATOM 22 O LIG 1 -6.597 3.804 -1.284 0.00 0.00 -0.174 OA ATOM 23 O LIG 1 -5.596 4.038 1.022 0.00 0.00 -0.174 OA ATOM 24 C LIG 1 -7.170 1.990 0.523 0.00 0.00 +0.166 C ATOM 25 C LIG 1 -6.435 0.750 1.012 0.00 0.00 +0.027 C ENDBRANCH 17 18 BRANCH 17 28 ATOM 26 C LIG 1 -3.817 -4.125 0.922 0.00 0.00 +0.151 C ATOM 27 N LIG 1 -5.152 -3.635 1.139 0.00 0.00 -0.320 N ATOM 28 C LIG 1 -5.650 -2.378 0.884 0.00 0.00 +0.141 A ATOM 29 N LIG 1 -6.926 -2.370 1.222 0.00 0.00 -0.134 NA ATOM 30 N LIG 1 -7.258 -3.608 1.711 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 -6.183 -4.357 1.657 0.00 0.00 +0.224 A ENDBRANCH 17 28 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 1.652 0.158 -3.472 0.00 0.00 +0.418 C ATOM 33 F LIG 1 0.547 0.926 -3.685 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.222 -1.132 -3.566 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.468 0.366 -4.539 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.723 1.415 -0.703 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.543 0.232 -0.969 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 6.224 -0.519 -0.356 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 7.984 0.517 -0.862 0.00 0.00 +0.017 C ATOM 40 C LIG 1 8.395 0.648 0.632 0.00 0.00 +0.022 C ATOM 41 C LIG 1 9.553 -0.328 0.335 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.724 -0.855 -0.856 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.514 1.527 -1.865 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 8