REMARK Name = BDB004217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.443 -1.309 -1.273 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -1.107 -1.333 -1.190 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.133 -0.055 -2.087 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -2.224 -0.069 -3.159 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.606 0.071 -2.504 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.553 0.952 -1.328 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.497 1.963 -1.352 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.128 1.275 -1.304 0.00 0.00 +0.026 C ATOM 9 C LIG 1 0.275 -0.502 -2.589 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.686 1.138 -0.541 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.963 0.717 -0.939 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.095 0.902 -0.133 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.994 1.509 1.123 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -5.724 1.907 1.550 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.599 1.720 0.733 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -8.203 1.710 2.030 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -8.568 0.449 2.858 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -9.831 0.763 3.671 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -10.957 1.175 2.896 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.703 2.072 1.895 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.833 2.677 1.340 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.691 3.610 0.322 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.431 3.955 -0.148 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.302 3.342 0.401 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.424 2.364 1.407 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -8.646 -0.880 2.106 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.746 -1.258 1.322 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.763 -2.483 0.648 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.678 -3.349 0.742 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.574 -2.991 1.509 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.558 -1.768 2.183 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.820 4.177 -0.189 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -12.567 4.774 -0.911 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.079 -2.695 -1.349 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 10.581 -0.063 1.018 0.00 0.00 -0.281 N ATOM 36 C LIG 1 10.697 -0.517 -0.287 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.680 -0.523 -1.002 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.370 -0.994 -0.689 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.984 -1.608 -1.861 0.00 0.00 +0.015 A ATOM 40 C LIG 1 7.638 -1.968 -1.986 0.00 0.00 +0.027 A ATOM 41 C LIG 1 6.692 -1.709 -0.964 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.348 -2.058 -1.107 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.450 -1.574 -0.044 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.145 -2.418 -0.008 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.540 -2.703 -1.321 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.212 -2.026 -2.430 0.00 0.00 +0.103 C ATOM 47 C LIG 1 5.166 -1.644 1.307 0.00 0.00 +0.252 C ATOM 48 O LIG 1 6.352 -0.837 1.316 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 4.744 -2.264 -2.434 0.00 0.00 +0.121 C ATOM 50 C LIG 1 7.158 -1.108 0.235 0.00 0.00 +0.147 A ATOM 51 C LIG 1 8.485 -0.738 0.351 0.00 0.00 +0.025 A ATOM 52 C LIG 1 9.195 -0.062 1.471 0.00 0.00 +0.148 C BRANCH 35 59 ATOM 53 O LIG 1 15.078 2.915 2.111 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.077 2.222 1.956 0.00 0.00 +0.219 C ATOM 55 N LIG 1 12.961 2.721 1.334 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.029 3.670 0.993 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 11.736 2.115 1.175 0.00 0.00 +0.240 C ATOM 58 O LIG 1 10.789 2.747 0.711 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 11.616 0.684 1.723 0.00 0.00 +0.163 C ATOM 60 C LIG 1 12.977 -0.013 1.723 0.00 0.00 +0.041 C ATOM 61 C LIG 1 13.975 0.821 2.510 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7