REMARK Name = BDB004329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.741 -1.337 0.745 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.556 -1.015 2.169 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -1.888 0.356 2.315 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.570 0.467 1.523 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.809 0.039 0.062 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.498 -1.324 -0.038 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.346 -0.094 -1.662 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.531 -0.443 -0.990 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -6.420 -1.078 0.255 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -5.168 -1.371 0.805 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.972 -1.027 0.161 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.098 -0.399 -1.089 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.902 -0.091 -1.572 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -8.382 1.323 -1.146 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.824 1.515 -1.632 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.746 0.536 -1.149 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.329 -0.762 -1.259 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.336 -1.723 -1.148 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -11.024 -3.070 -1.271 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.717 -3.475 -1.508 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.709 -2.513 -1.603 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.995 -1.143 -1.441 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.181 1.706 0.322 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -9.019 1.262 1.355 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.781 1.633 2.682 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.699 2.450 2.999 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.851 2.895 1.990 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.090 2.526 0.664 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -12.040 -3.974 -1.165 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -11.668 -4.867 -1.250 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -4.342 0.840 -3.622 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -5.508 0.561 -2.858 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 0.560 -0.336 2.215 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 1.857 -0.264 1.521 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 2.398 1.106 1.490 0.00 0.00 +0.085 C ATOM 36 C LIG 1 3.916 1.159 1.270 0.00 0.00 +0.030 C ATOM 37 C LIG 1 4.409 -0.040 0.455 0.00 0.00 +0.036 C ATOM 38 C LIG 1 5.865 -0.002 0.110 0.00 0.00 +0.004 A ATOM 39 C LIG 1 6.024 -0.349 -1.238 0.00 0.00 +0.125 A ATOM 40 C LIG 1 7.259 -0.453 -1.845 0.00 0.00 +0.059 A ATOM 41 C LIG 1 8.338 -0.173 -1.029 0.00 0.00 +0.045 A ATOM 42 C LIG 1 9.767 -0.177 -1.362 0.00 0.00 +0.248 C ATOM 43 O LIG 1 10.219 -0.364 -2.475 0.00 0.00 -0.270 OA ATOM 44 N LIG 1 10.456 0.089 -0.187 0.00 0.00 -0.282 N ATOM 45 C LIG 1 9.559 0.441 0.905 0.00 0.00 +0.144 C ATOM 46 C LIG 1 8.210 0.186 0.321 0.00 0.00 -0.017 A ATOM 47 O LIG 1 4.838 -0.587 -1.885 0.00 0.00 -0.491 OA ATOM 48 C LIG 1 6.962 0.277 0.919 0.00 0.00 +0.013 A ATOM 49 C LIG 1 3.847 -0.025 -0.989 0.00 0.00 +0.240 C ATOM 50 C LIG 1 4.049 -1.353 1.185 0.00 0.00 +0.030 C ATOM 51 C LIG 1 2.821 -1.207 2.095 0.00 0.00 +0.085 C BRANCH 44 52 ATOM 52 C LIG 1 11.881 0.398 -0.123 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.167 1.817 -0.640 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.373 2.751 -0.536 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.435 2.035 -1.129 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.635 2.979 -1.431 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.496 1.165 -1.137 0.00 0.00 +0.219 C ATOM 58 O LIG 1 15.621 1.542 -1.453 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.227 -0.239 -0.646 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.768 -0.622 -0.838 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8