REMARK Name = BDB004310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.667 1.542 -0.182 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.195 0.141 -0.633 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -1.222 0.190 -1.194 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -2.214 0.606 -0.097 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -3.056 -0.547 0.515 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -4.200 0.306 0.365 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -3.575 1.086 -0.665 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -1.598 1.535 0.968 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.508 2.398 0.343 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.559 -0.052 0.457 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.550 0.712 -0.167 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.902 0.369 -0.063 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.305 -0.746 0.684 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.313 -1.513 1.313 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.962 -1.165 1.204 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.771 -1.154 0.803 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.248 -2.056 -0.367 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.755 -2.298 -0.208 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -12.549 -1.111 -0.162 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -12.076 -0.113 0.646 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -13.001 0.892 0.947 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -12.627 1.945 1.772 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -11.348 2.006 2.303 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.423 1.008 1.992 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.763 -0.050 1.129 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.848 -1.626 -1.779 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.758 -2.265 -2.399 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.342 -1.902 -3.682 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.007 -0.892 -4.369 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.084 -0.244 -3.772 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.501 -0.607 -2.487 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -13.500 2.942 2.094 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -14.345 2.771 1.646 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.787 1.443 0.882 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 5.930 1.165 0.786 0.00 0.00 -0.323 N ATOM 36 C LIG 1 5.052 2.140 0.108 0.00 0.00 +0.120 C ATOM 37 C LIG 1 3.812 1.464 -0.520 0.00 0.00 +0.103 C ATOM 38 N LIG 1 2.969 0.693 0.425 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 3.765 0.242 1.594 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.244 -0.059 1.265 0.00 0.00 +0.120 C BRANCH 35 42 ATOM 41 C LIG 1 8.290 0.576 1.114 0.00 0.00 +0.145 A ATOM 42 C LIG 1 7.208 0.906 0.267 0.00 0.00 +0.090 A ATOM 43 C LIG 1 7.505 0.952 -1.099 0.00 0.00 +0.138 A ATOM 44 N LIG 1 8.718 0.708 -1.650 0.00 0.00 -0.248 NA ATOM 45 C LIG 1 9.716 0.387 -0.798 0.00 0.00 +0.129 A ATOM 46 C LIG 1 9.552 0.308 0.579 0.00 0.00 +0.080 A BRANCH 45 47 ATOM 47 C LIG 1 11.055 0.114 -1.425 0.00 0.00 +0.263 C ATOM 48 N LIG 1 11.840 -0.843 -0.793 0.00 0.00 -0.299 N ATOM 49 H LIG 1 11.326 -1.538 -0.259 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 11.415 0.692 -2.445 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 13.062 -1.328 -1.433 0.00 0.00 +0.160 C ATOM 52 C LIG 1 13.508 -2.569 -0.649 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.783 -3.556 -0.520 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.686 -2.479 0.047 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.910 -3.296 0.600 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 15.194 -1.312 0.556 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.906 -1.320 1.555 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.746 -0.031 -0.104 0.00 0.00 +0.098 C ATOM 59 C LIG 1 14.188 -0.296 -1.493 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 45 47 BRANCH 41 61 ATOM 60 C LIG 1 9.119 0.745 3.344 0.00 0.00 +0.277 C ATOM 61 O LIG 1 8.025 0.524 2.464 0.00 0.00 -0.493 OA ENDBRANCH 41 61 ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 10