REMARK Name = BDB019479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.676 -2.980 0.581 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.025 -1.774 0.723 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.023 -0.811 0.947 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.601 0.524 1.166 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.233 0.856 1.128 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.750 -0.106 0.872 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -3.295 -1.482 0.840 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -4.656 -0.888 0.963 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.345 -1.438 0.680 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -3.031 -2.810 0.562 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.175 0.271 0.794 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.772 1.085 1.768 0.00 0.00 +0.012 A ATOM 13 C LIG 1 4.117 1.459 1.669 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.904 1.024 0.602 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.329 0.211 -0.370 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.980 -0.160 -0.274 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 O LIG 1 6.192 1.478 0.624 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 7.131 0.929 -0.305 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 C LIG 1 7.157 1.723 -1.613 0.00 0.00 +0.056 C BRANCH 19 20 ATOM 20 C LIG 1 7.655 3.165 -1.435 0.00 0.00 +0.087 C BRANCH 20 21 ATOM 21 N LIG 1 9.055 3.262 -0.985 0.00 0.00 -0.308 NA ATOM 22 C LIG 1 10.000 2.864 -2.030 0.00 0.00 +0.104 C ATOM 23 C LIG 1 9.347 4.633 -0.553 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -2.578 1.600 1.433 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -2.463 2.704 0.616 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -1.765 2.716 -0.116 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -3.411 1.479 2.321 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.368 3.833 0.725 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 -4.687 3.580 0.041 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -5.855 4.197 0.759 0.00 0.00 +0.254 A ATOM 31 O LIG 1 -5.716 4.946 1.722 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -7.104 3.915 0.266 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -7.870 4.328 0.782 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -7.345 3.174 -0.861 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -8.775 2.985 -1.261 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -6.306 2.676 -1.545 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -4.935 2.891 -1.100 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -3.888 2.308 -2.008 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 S LIG 1 -0.910 -4.448 0.180 0.00 0.00 +0.061 S ATOM 40 O LIG 1 0.215 -4.552 1.089 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 -0.717 -4.359 -1.257 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 -2.004 -5.853 0.532 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -1.743 -7.072 -0.326 0.00 0.00 +0.034 C ATOM 44 C LIG 1 -2.957 -6.222 -0.585 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 -2.389 -5.977 1.974 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 -1.704 -7.973 3.340 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -1.434 -6.766 2.827 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 13