REMARK Name = BDB023853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.151 0.498 1.911 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.308 -0.823 1.584 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.409 -0.919 0.751 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.812 -2.227 0.272 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.943 -3.213 0.704 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -3.119 -4.615 0.441 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -1.768 -5.214 0.787 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.210 -4.294 1.869 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.866 -2.981 1.560 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -4.812 -2.440 -0.407 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.931 0.386 0.566 0.00 0.00 +0.018 A ATOM 12 N LIG 1 -1.503 -1.826 2.032 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.138 1.242 1.308 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.060 0.833 -0.219 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.103 0.662 -1.595 0.00 0.00 +0.178 A ATOM 16 O LIG 1 -4.125 0.119 -2.376 0.00 0.00 -0.452 OA ATOM 17 C LIG 1 -4.743 0.165 -3.673 0.00 0.00 +0.467 C ATOM 18 O LIG 1 -6.037 0.794 -3.666 0.00 0.00 -0.449 OA ATOM 19 C LIG 1 -6.194 1.057 -2.338 0.00 0.00 +0.209 A ATOM 20 C LIG 1 -7.301 1.642 -1.751 0.00 0.00 +0.175 A ATOM 21 C LIG 1 -7.278 1.860 -0.365 0.00 0.00 +0.082 A ATOM 22 C LIG 1 -6.163 1.443 0.398 0.00 0.00 +0.029 A BRANCH 21 23 ATOM 23 C LIG 1 -8.393 2.519 0.360 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -8.613 2.311 1.545 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -9.153 3.407 -0.351 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -9.797 3.954 0.210 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -8.742 3.885 -1.148 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -8.368 1.959 -2.545 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -9.164 2.015 -1.982 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 11 14 BRANCH 1 30 ATOM 30 C LIG 1 -1.141 1.021 2.812 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.956 -0.104 2.365 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.451 -0.879 2.798 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.229 1.056 2.163 0.00 0.00 +0.237 C ATOM 34 O LIG 1 0.616 2.049 1.554 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 4.358 0.118 0.813 0.00 0.00 +0.127 A ATOM 36 N LIG 1 4.905 -1.050 1.200 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 4.146 -1.884 1.940 0.00 0.00 +0.235 A ATOM 38 F LIG 1 4.713 -3.048 2.294 0.00 0.00 -0.182 F ATOM 39 C LIG 1 2.848 -1.613 2.341 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 1.990 -2.740 3.326 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 2.283 -0.395 1.959 0.00 0.00 +0.060 A ATOM 42 C LIG 1 3.057 0.473 1.188 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 7.015 1.531 1.453 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.570 0.878 0.140 0.00 0.00 +0.086 C ATOM 45 N LIG 1 5.091 1.006 -0.004 0.00 0.00 -0.307 N ATOM 46 C LIG 1 4.594 0.959 -1.411 0.00 0.00 +0.086 C ATOM 47 C LIG 1 4.166 2.361 -1.850 0.00 0.00 +0.029 C ATOM 48 C LIG 1 5.659 0.347 -2.363 0.00 0.00 +0.106 C ATOM 49 N LIG 1 6.946 1.071 -2.390 0.00 0.00 -0.302 NA ATOM 50 C LIG 1 7.997 0.239 -2.965 0.00 0.00 +0.105 C ATOM 51 C LIG 1 7.308 1.568 -1.045 0.00 0.00 +0.106 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7