REMARK Name = BDB013368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.391 -0.528 1.154 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.831 -1.669 0.392 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.173 -2.490 1.244 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.168 -1.638 2.048 0.00 0.00 +0.027 C ATOM 5 C LIG 1 0.923 -0.120 2.082 0.00 0.00 +0.057 C ATOM 6 C LIG 1 -0.590 0.192 2.039 0.00 0.00 +0.223 C ATOM 7 O LIG 1 -1.031 1.163 2.659 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.905 -2.611 -0.175 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.048 -2.743 -1.568 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.007 -3.604 -2.107 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.831 -4.341 -1.261 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -5.012 -5.401 -1.925 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.708 -4.221 0.121 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.749 -3.361 0.662 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.909 -3.556 0.436 0.00 0.00 -0.041 A ATOM 16 C LIG 1 0.765 -4.911 0.775 0.00 0.00 +0.024 A ATOM 17 C LIG 1 1.415 -5.898 0.034 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 1.217 -7.552 0.462 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 2.218 -5.553 -1.049 0.00 0.00 +0.020 A ATOM 20 C LIG 1 2.373 -4.212 -1.394 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.724 -3.220 -0.657 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.618 0.145 0.630 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 -3.854 0.449 2.919 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -3.880 -0.079 1.496 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -2.401 1.641 0.243 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 -3.011 1.917 -1.083 0.00 0.00 -0.182 NA ATOM 27 C LIG 1 -4.187 2.790 -1.083 0.00 0.00 +0.131 C BRANCH 26 28 ATOM 28 S LIG 1 -2.035 1.800 -2.454 0.00 0.00 +0.034 S ATOM 29 O LIG 1 -2.904 1.760 -3.611 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -1.087 0.729 -2.211 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.004 3.275 -2.670 0.00 0.00 +0.148 C ATOM 32 C LIG 1 -1.760 4.562 -2.862 0.00 0.00 +0.029 C ATOM 33 C LIG 1 -1.008 4.311 -1.583 0.00 0.00 +0.029 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 1.442 0.493 3.425 0.00 0.00 +0.111 C BRANCH 34 35 ATOM 35 C LIG 1 2.808 0.076 3.938 0.00 0.00 +0.211 C ATOM 36 O LIG 1 3.567 -0.705 3.383 0.00 0.00 -0.276 OA ATOM 37 N LIG 1 3.159 0.665 5.117 0.00 0.00 -0.329 N ATOM 38 H LIG 1 2.553 1.291 5.630 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 4.060 0.427 5.513 0.00 0.00 +0.145 HD ENDBRANCH 34 35 ENDBRANCH 5 34 BRANCH 5 40 ATOM 40 C LIG 1 1.514 0.659 0.858 0.00 0.00 +0.032 C BRANCH 40 41 ATOM 41 C LIG 1 3.029 0.580 0.620 0.00 0.00 +0.085 C BRANCH 41 42 ATOM 42 N LIG 1 3.541 1.373 -0.520 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 3.453 2.822 -0.279 0.00 0.00 +0.107 C ATOM 44 C LIG 1 4.312 3.601 -1.256 0.00 0.00 +0.181 C ATOM 45 S LIG 1 3.766 3.305 -2.914 0.00 0.00 -0.029 S ATOM 46 O LIG 1 4.800 3.770 -3.819 0.00 0.00 -0.174 OA ATOM 47 O LIG 1 2.407 3.802 -3.039 0.00 0.00 -0.174 OA ATOM 48 C LIG 1 3.728 1.534 -2.983 0.00 0.00 +0.181 C ATOM 49 C LIG 1 2.943 0.980 -1.806 0.00 0.00 +0.107 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 13