REMARK Name = BDB004265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.258 0.934 -1.784 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.111 0.272 -1.507 0.00 0.00 +0.011 C ATOM 3 C LIG 1 0.782 1.673 -1.450 0.00 0.00 -0.026 C ATOM 4 C LIG 1 1.136 2.178 -0.044 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.391 1.469 0.469 0.00 0.00 +0.105 C ATOM 6 N LIG 1 3.495 1.673 -0.481 0.00 0.00 -0.330 N ATOM 7 C LIG 1 3.214 1.161 -1.837 0.00 0.00 +0.105 C ATOM 8 C LIG 1 1.974 1.858 -2.399 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.532 2.277 -2.016 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.792 1.354 -0.039 0.00 0.00 +0.030 A ATOM 11 C LIG 1 5.060 0.500 1.036 0.00 0.00 +0.023 A ATOM 12 C LIG 1 6.374 0.220 1.437 0.00 0.00 +0.006 A ATOM 13 C LIG 1 7.471 0.791 0.777 0.00 0.00 -0.039 A ATOM 14 C LIG 1 7.210 1.655 -0.293 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.895 1.929 -0.687 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 8.888 0.445 1.236 0.00 0.00 +0.063 C ATOM 17 C LIG 1 9.557 -0.731 0.477 0.00 0.00 +0.068 C ATOM 18 C LIG 1 10.111 -0.219 -0.855 0.00 0.00 +0.238 C ATOM 19 O LIG 1 11.127 0.775 -0.671 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 10.861 1.730 0.272 0.00 0.00 +0.128 A ATOM 21 C LIG 1 11.722 2.828 0.276 0.00 0.00 +0.091 A ATOM 22 C LIG 1 11.539 3.848 1.202 0.00 0.00 +0.120 A ATOM 23 C LIG 1 10.511 3.788 2.135 0.00 0.00 +0.046 A ATOM 24 C LIG 1 9.656 2.684 2.141 0.00 0.00 +0.011 A ATOM 25 C LIG 1 9.826 1.642 1.213 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 8.713 -1.992 0.382 0.00 0.00 -0.040 A ATOM 27 C LIG 1 7.827 -2.227 -0.681 0.00 0.00 +0.004 A ATOM 28 C LIG 1 7.056 -3.390 -0.722 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.156 -4.334 0.297 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.026 -4.113 1.362 0.00 0.00 +0.000 A ATOM 31 C LIG 1 8.796 -2.950 1.406 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 12.400 4.906 1.164 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 12.146 5.538 1.855 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 -2.285 0.942 -0.646 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 -10.319 -0.574 0.869 0.00 0.00 -0.282 N ATOM 36 C LIG 1 -10.101 -1.788 1.502 0.00 0.00 +0.248 C ATOM 37 O LIG 1 -10.906 -2.470 2.106 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 -8.684 -2.119 1.314 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -8.111 -1.125 0.507 0.00 0.00 -0.017 A ATOM 40 C LIG 1 -6.767 -1.173 0.161 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -6.031 -2.248 0.646 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -4.569 -2.577 0.520 0.00 0.00 +0.036 C ATOM 43 C LIG 1 -3.961 -2.470 -0.884 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -3.544 -1.051 -1.277 0.00 0.00 +0.085 C ATOM 45 N LIG 1 -2.698 -0.421 -0.254 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 -3.391 -0.377 1.042 0.00 0.00 +0.085 C ATOM 47 C LIG 1 -3.725 -1.785 1.534 0.00 0.00 +0.030 C ATOM 48 C LIG 1 -4.664 -4.064 0.945 0.00 0.00 +0.240 C ATOM 49 O LIG 1 -5.783 -4.224 1.843 0.00 0.00 -0.491 OA ATOM 50 C LIG 1 -6.642 -3.231 1.444 0.00 0.00 +0.125 A ATOM 51 C LIG 1 -7.974 -3.193 1.808 0.00 0.00 +0.059 A ATOM 52 C LIG 1 -9.147 -0.117 0.134 0.00 0.00 +0.144 C BRANCH 35 59 ATOM 53 O LIG 1 -14.522 2.153 -1.337 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 -13.745 1.463 -0.685 0.00 0.00 +0.219 C ATOM 55 N LIG 1 -13.353 0.226 -1.130 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.687 -0.012 -2.054 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -12.203 -0.429 -0.752 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -11.673 -1.238 -1.511 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 -11.663 -0.056 0.639 0.00 0.00 +0.163 C ATOM 60 C LIG 1 -11.742 1.458 0.811 0.00 0.00 +0.041 C ATOM 61 C LIG 1 -13.184 1.912 0.644 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7