REMARK Name = BDB053652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.909 1.220 -2.779 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -1.506 2.098 -1.772 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.203 2.042 -1.267 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.717 1.116 -1.769 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.318 0.255 -2.791 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -0.987 0.307 -3.294 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.001 1.117 -1.203 0.00 0.00 -0.284 N ATOM 8 H LIG 1 2.181 1.759 -0.434 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.062 0.271 -1.473 0.00 0.00 +0.231 C ATOM 10 O LIG 1 3.093 -0.633 -2.303 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 4.304 0.619 -0.639 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 3.930 1.131 0.691 0.00 0.00 -0.288 NA ATOM 13 C LIG 1 5.025 1.830 1.412 0.00 0.00 +0.086 C ATOM 14 C LIG 1 4.528 1.774 2.841 0.00 0.00 +0.013 C ATOM 15 C LIG 1 3.473 0.721 2.913 0.00 0.00 +0.008 C ATOM 16 C LIG 1 4.697 0.594 3.774 0.00 0.00 +0.010 C ATOM 17 C LIG 1 3.386 0.076 1.568 0.00 0.00 +0.089 C BRANCH 13 18 ATOM 18 C LIG 1 6.463 1.288 1.260 0.00 0.00 +0.175 C BRANCH 18 19 ATOM 19 O LIG 1 7.383 2.122 1.965 0.00 0.00 -0.393 OA ATOM 20 H LIG 1 8.264 1.726 1.863 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 S LIG 1 -3.576 1.286 -3.400 0.00 0.00 -0.048 S BRANCH 21 28 ATOM 22 C LIG 1 -4.463 -1.731 -1.092 0.00 0.00 +0.153 A ATOM 23 C LIG 1 -4.997 -2.649 -2.059 0.00 0.00 +0.105 A ATOM 24 N LIG 1 -5.052 -2.251 -3.361 0.00 0.00 -0.234 N ATOM 25 C LIG 1 -5.592 -3.254 -4.120 0.00 0.00 +0.113 A ATOM 26 C LIG 1 -5.884 -4.313 -3.287 0.00 0.00 +0.022 A ATOM 27 N LIG 1 -4.636 -1.067 -3.816 0.00 0.00 -0.139 NA ATOM 28 C LIG 1 -4.160 -0.298 -2.889 0.00 0.00 +0.214 A ATOM 29 C LIG 1 -5.507 -3.930 -1.975 0.00 0.00 +0.033 A ATOM 30 N LIG 1 -4.071 -0.582 -1.551 0.00 0.00 -0.203 NA BRANCH 22 31 ATOM 31 N LIG 1 -4.398 -2.096 0.232 0.00 0.00 -0.281 N ATOM 32 H LIG 1 -4.743 -3.012 0.479 0.00 0.00 +0.155 HD BRANCH 31 38 ATOM 33 C LIG 1 -2.301 1.362 3.153 0.00 0.00 +0.065 C ATOM 34 C LIG 1 -2.951 0.187 2.533 0.00 0.00 +0.035 A ATOM 35 N LIG 1 -3.314 -0.919 3.243 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -3.206 -1.088 4.238 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 -3.882 -1.879 2.495 0.00 0.00 -0.158 NA ATOM 38 C LIG 1 -3.891 -1.380 1.254 0.00 0.00 +0.146 A ATOM 39 C LIG 1 -3.316 -0.087 1.233 0.00 0.00 +0.068 A ENDBRANCH 31 38 ENDBRANCH 22 31 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 9