REMARK Name = BDB046786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.158 -0.627 -0.360 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -4.565 -0.481 -0.195 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -5.431 -0.577 -1.289 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -4.859 -0.766 -2.529 0.00 0.00 +0.072 A ATOM 5 N LIG 1 -5.457 -0.880 -3.790 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -4.450 -1.054 -4.765 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -3.224 -1.050 -4.064 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -1.926 -1.203 -4.654 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -4.606 -1.182 -5.969 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -6.866 -0.805 -4.048 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -3.477 -0.874 -2.697 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -2.601 -0.808 -1.634 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 -5.089 -0.271 1.130 0.00 0.00 -0.211 N ATOM 14 H LIG 1 -4.355 -0.351 1.840 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -5.895 1.201 1.414 0.00 0.00 +0.091 S ATOM 16 O LIG 1 -6.915 1.422 0.409 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 -6.204 1.251 2.829 0.00 0.00 -0.148 OA BRANCH 15 18 ATOM 18 C LIG 1 -4.765 2.513 1.193 0.00 0.00 +0.214 A ATOM 19 N LIG 1 -3.389 2.356 1.285 0.00 0.00 -0.216 NA ATOM 20 C LIG 1 -2.896 3.556 1.070 0.00 0.00 +0.201 A ATOM 21 N LIG 1 -3.884 4.473 0.845 0.00 0.00 -0.338 N ATOM 22 C LIG 1 -3.684 5.875 0.581 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -5.085 3.829 0.920 0.00 0.00 +0.136 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 24 ATOM 24 O LIG 1 -2.418 -0.550 0.810 0.00 0.00 -0.454 OA BRANCH 24 27 ATOM 25 C LIG 1 0.623 -2.600 0.745 0.00 0.00 +0.127 A ATOM 26 C LIG 1 -0.728 -2.253 0.746 0.00 0.00 +0.092 A ATOM 27 C LIG 1 -1.097 -0.911 0.768 0.00 0.00 +0.135 A ATOM 28 C LIG 1 -0.132 0.089 0.826 0.00 0.00 +0.092 A ATOM 29 C LIG 1 1.223 -0.247 0.811 0.00 0.00 +0.127 A ATOM 30 C LIG 1 1.597 -1.595 0.774 0.00 0.00 +0.091 A BRANCH 25 31 ATOM 31 O LIG 1 0.859 -3.948 0.714 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 2.218 -4.380 0.777 0.00 0.00 +0.229 C BRANCH 32 34 ATOM 33 C LIG 1 3.633 -6.467 0.836 0.00 0.00 +0.007 C ATOM 34 C LIG 1 2.223 -5.906 0.775 0.00 0.00 +0.038 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 29 35 ATOM 35 O LIG 1 2.069 0.827 0.857 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 3.465 0.615 0.642 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 C LIG 1 4.180 0.376 1.971 0.00 0.00 +0.041 C BRANCH 37 38 ATOM 38 C LIG 1 5.664 0.041 1.816 0.00 0.00 +0.003 C BRANCH 38 39 ATOM 39 C LIG 1 6.515 1.098 1.106 0.00 0.00 +0.001 C BRANCH 39 40 ATOM 40 C LIG 1 6.534 2.448 1.828 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 7.476 3.431 1.131 0.00 0.00 +0.077 C BRANCH 41 42 ATOM 42 N LIG 1 7.496 4.716 1.819 0.00 0.00 -0.330 NA ATOM 43 H LIG 1 6.551 5.095 1.870 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 7.797 4.585 2.784 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 16