REMARK Name = BDB038643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.094 0.092 -1.645 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.839 -0.401 -1.266 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.790 0.474 -1.005 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.952 1.801 -1.158 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.140 2.309 -1.559 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.225 1.473 -1.805 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.547 -0.016 -0.555 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.569 0.773 -0.280 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.757 1.974 -0.355 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.624 -0.141 0.179 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.115 -1.435 0.187 0.00 0.00 -0.018 A ATOM 12 C LIG 1 1.907 -2.496 0.583 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.225 -2.226 0.969 0.00 0.00 +0.005 A ATOM 14 C LIG 1 3.744 -0.908 0.962 0.00 0.00 -0.033 A ATOM 15 C LIG 1 2.924 0.153 0.554 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.301 -1.422 -0.278 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.175 -0.656 1.377 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.097 -1.181 0.377 0.00 0.00 -0.311 NA ATOM 19 H LIG 1 5.941 -0.721 -0.521 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.509 -1.155 0.772 0.00 0.00 +0.103 C BRANCH 20 21 ATOM 21 C LIG 1 8.186 0.227 0.786 0.00 0.00 +0.070 C ATOM 22 C LIG 1 7.872 1.155 2.004 0.00 0.00 +0.023 C ATOM 23 C LIG 1 9.375 1.474 2.102 0.00 0.00 +0.003 C ATOM 24 C LIG 1 9.646 0.158 1.351 0.00 0.00 +0.023 C BRANCH 21 25 ATOM 25 C LIG 1 8.111 0.881 -0.514 0.00 0.00 +0.071 C ATOM 26 N LIG 1 8.052 1.398 -1.551 0.00 0.00 -0.196 NA ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 -5.668 -1.749 -0.869 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.245 -0.814 -1.849 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -5.947 -0.772 -3.070 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -7.025 -1.627 -3.321 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -7.422 -2.554 -2.358 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.742 -2.617 -1.139 0.00 0.00 +0.031 A BRANCH 27 35 ATOM 33 C LIG 1 -5.699 0.287 1.527 0.00 0.00 +0.152 C ATOM 34 N LIG 1 -5.002 -0.968 1.448 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -5.001 -1.884 0.424 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -4.259 -2.913 0.794 0.00 0.00 -0.129 NA ATOM 37 N LIG 1 -3.745 -2.653 2.042 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -4.200 -1.483 2.421 0.00 0.00 +0.225 A ENDBRANCH 27 35 BRANCH 31 39 ATOM 39 C LIG 1 -8.519 -3.438 -2.618 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -9.415 -4.144 -2.832 0.00 0.00 -0.191 NA ENDBRANCH 31 39 ENDBRANCH 1 28 BRANCH 5 41 ATOM 41 C LIG 1 -3.257 3.804 -1.737 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -4.224 4.606 -0.895 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.749 4.729 -0.654 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 10