REMARK Name = BDB045420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.079 0.645 -2.123 0.00 0.00 +0.079 C ATOM 2 C LIG 1 -2.734 -0.746 -1.868 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -4.253 -0.634 -1.593 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -4.917 0.312 -2.483 0.00 0.00 -0.311 NA ATOM 5 H LIG 1 -5.926 0.300 -2.344 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -4.395 1.670 -2.351 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -3.005 1.809 -1.690 0.00 0.00 +0.142 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.820 1.022 -0.222 0.00 0.00 +0.121 A ATOM 9 C LIG 1 1.661 1.254 -1.588 0.00 0.00 +0.046 A ATOM 10 C LIG 1 0.409 1.129 -2.193 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.713 0.758 -1.440 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -0.548 0.537 -0.063 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.709 0.665 0.540 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 3.097 1.181 0.238 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 3.326 0.961 1.630 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 4.818 1.150 1.906 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 5.660 0.039 1.278 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 5.390 -1.213 1.916 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 6.245 -1.479 3.030 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 9.978 -3.248 1.779 0.00 0.00 +0.000 A ATOM 21 C LIG 1 8.770 -3.771 1.324 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.563 -3.194 1.725 0.00 0.00 +0.006 A ATOM 23 C LIG 1 7.553 -2.086 2.583 0.00 0.00 -0.022 A ATOM 24 C LIG 1 8.774 -1.573 3.041 0.00 0.00 +0.006 A ATOM 25 C LIG 1 9.981 -2.150 2.638 0.00 0.00 +0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -2.566 -1.625 -2.995 0.00 0.00 -0.373 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.257 -2.164 -3.187 0.00 0.00 +0.175 C BRANCH 27 28 ATOM 28 C LIG 1 -0.736 -3.061 -2.037 0.00 0.00 +0.112 C BRANCH 28 29 ATOM 29 N LIG 1 -1.702 -4.040 -1.506 0.00 0.00 -0.296 NA ATOM 30 C LIG 1 -1.135 -4.833 -0.395 0.00 0.00 +0.112 C ATOM 31 C LIG 1 -0.677 -6.237 -0.821 0.00 0.00 +0.175 C ATOM 32 O LIG 1 -1.735 -7.033 -1.376 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -2.768 -6.247 -1.990 0.00 0.00 +0.175 C ATOM 34 C LIG 1 -2.242 -4.921 -2.564 0.00 0.00 +0.112 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 BRANCH 7 35 ATOM 35 O LIG 1 -2.468 3.071 -2.129 0.00 0.00 -0.370 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.968 3.897 -1.078 0.00 0.00 +0.195 C BRANCH 36 37 ATOM 37 C LIG 1 -3.086 4.516 -0.276 0.00 0.00 -0.021 A ATOM 38 C LIG 1 -3.132 4.364 1.117 0.00 0.00 +0.014 A ATOM 39 C LIG 1 -4.170 4.929 1.877 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -5.182 5.668 1.224 0.00 0.00 -0.018 A ATOM 41 C LIG 1 -6.222 6.228 1.983 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -6.265 6.059 3.369 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -5.267 5.335 4.012 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -5.125 5.827 -0.169 0.00 0.00 +0.009 A ATOM 45 C LIG 1 -4.226 4.772 3.271 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -4.088 5.258 -0.910 0.00 0.00 +0.006 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 15