REMARK Name = BDB013472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.131 1.434 -2.844 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.946 1.356 -1.923 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.527 0.145 -1.338 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.413 0.152 -0.472 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.293 1.324 -0.171 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.161 2.521 -0.747 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.258 2.536 -1.611 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.227 -1.178 -1.592 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 3.593 -1.233 -0.998 0.00 0.00 -0.171 NA ATOM 10 S LIG 1 3.619 -1.987 0.544 0.00 0.00 +0.063 S ATOM 11 O LIG 1 2.506 -1.448 1.305 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.718 -3.420 0.354 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 5.106 -1.388 1.315 0.00 0.00 +0.126 A ATOM 14 C LIG 1 6.372 -1.661 0.770 0.00 0.00 +0.056 A ATOM 15 C LIG 1 7.489 -1.242 1.520 0.00 0.00 +0.025 A ATOM 16 C LIG 1 7.355 -0.567 2.738 0.00 0.00 +0.002 A ATOM 17 C LIG 1 6.093 -0.292 3.245 0.00 0.00 +0.002 A ATOM 18 N LIG 1 6.524 -2.281 -0.476 0.00 0.00 -0.330 N ATOM 19 C LIG 1 7.745 -3.039 -0.737 0.00 0.00 +0.129 C ATOM 20 C LIG 1 6.039 -1.448 -1.589 0.00 0.00 +0.122 C ATOM 21 C LIG 1 4.969 -0.705 2.539 0.00 0.00 +0.030 A ATOM 22 C LIG 1 4.592 -1.781 -1.966 0.00 0.00 +0.128 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -1.473 1.367 0.797 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -2.752 2.052 0.275 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -3.325 1.830 -1.013 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -2.709 0.947 -2.062 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -4.524 2.520 -1.316 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -5.278 2.513 -2.466 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -6.324 3.306 -2.286 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -6.236 3.808 -1.042 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -7.259 4.703 -0.573 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -5.123 3.358 -0.385 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -4.597 3.582 0.884 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -3.408 2.915 1.187 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -1.797 0.103 1.621 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -2.623 -0.930 0.898 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -2.162 -1.810 0.183 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.945 -0.748 1.164 0.00 0.00 -0.465 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.858 -1.608 0.463 0.00 0.00 +0.233 C BRANCH 39 40 ATOM 40 C LIG 1 -5.027 -2.946 1.181 0.00 0.00 +0.056 C BRANCH 40 41 ATOM 41 C LIG 1 -5.611 -2.816 2.587 0.00 0.00 +0.081 C BRANCH 41 42 ATOM 42 N LIG 1 -6.997 -2.359 2.560 0.00 0.00 -0.330 NA ATOM 43 H LIG 1 -7.573 -3.042 2.069 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 -7.356 -2.320 3.514 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 11