REMARK Name = BDB020769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.050 0.959 1.195 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.780 -0.252 1.083 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.102 -1.546 1.463 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -2.067 -0.123 0.649 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -2.524 1.179 0.284 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.742 2.341 0.387 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -2.499 3.420 -0.037 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.761 2.922 -0.429 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -3.745 1.563 -0.235 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.418 2.182 0.880 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.093 4.921 -0.103 0.00 0.00 +0.068 A ATOM 12 N LIG 1 -0.907 5.488 0.262 0.00 0.00 -0.277 N ATOM 13 H LIG 1 -0.087 5.042 0.647 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 -0.861 6.820 0.078 0.00 0.00 -0.182 NA ATOM 15 C LIG 1 -2.068 7.107 -0.410 0.00 0.00 +0.135 A ATOM 16 C LIG 1 -2.876 5.964 -0.546 0.00 0.00 +0.049 A ENDBRANCH 7 11 BRANCH 1 19 ATOM 17 N LIG 1 2.383 1.418 0.857 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.110 1.661 -0.091 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.451 0.915 1.725 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.710 0.423 2.816 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.807 1.360 1.114 0.00 0.00 +0.149 C BRANCH 21 23 ATOM 22 C LIG 1 5.080 -0.803 0.872 0.00 0.00 +0.132 A ATOM 23 C LIG 1 4.420 0.240 0.339 0.00 0.00 +0.075 A ATOM 24 C LIG 1 4.337 0.321 -1.149 0.00 0.00 +0.257 A ATOM 25 O LIG 1 3.711 1.214 -1.714 0.00 0.00 -0.267 OA ATOM 26 N LIG 1 4.989 -0.658 -1.858 0.00 0.00 -0.326 N ATOM 27 H LIG 1 4.931 -0.577 -2.866 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 5.691 -1.694 -1.291 0.00 0.00 +0.019 A ATOM 29 C LIG 1 6.361 -2.656 -2.219 0.00 0.00 +0.063 C ATOM 30 C LIG 1 5.745 -1.786 0.046 0.00 0.00 +0.067 A BRANCH 22 32 ATOM 31 C LIG 1 4.386 -1.881 2.801 0.00 0.00 +0.277 C ATOM 32 O LIG 1 5.286 -0.932 2.229 0.00 0.00 -0.495 OA ENDBRANCH 22 32 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 C LIG 1 -3.050 -1.309 0.579 0.00 0.00 +0.101 C ATOM 34 C LIG 1 -4.128 -1.120 1.669 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 N LIG 1 -3.589 -1.555 -0.780 0.00 0.00 -0.290 NA ATOM 36 C LIG 1 -4.546 -2.679 -0.879 0.00 0.00 +0.113 C ATOM 37 C LIG 1 -3.912 -3.984 -1.387 0.00 0.00 +0.175 C ATOM 38 O LIG 1 -3.333 -3.864 -2.693 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -2.953 -2.520 -3.014 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -2.498 -1.733 -1.775 0.00 0.00 +0.113 C ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 7