REMARK Name = BDB001312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.495 -0.018 -1.471 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.155 0.670 -2.125 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.476 -0.762 -0.931 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.335 -0.033 -0.631 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.815 -0.772 -0.101 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.123 0.028 -0.238 0.00 0.00 +0.043 C ATOM 7 C LIG 1 2.015 1.364 0.524 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.584 1.900 0.610 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.290 1.429 -0.545 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.565 -1.970 -0.733 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.786 -0.627 -1.818 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.615 0.322 -2.725 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -5.385 2.578 -3.128 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.824 1.656 -2.155 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.952 2.016 -1.774 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.559 -1.136 -0.574 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.821 -0.093 0.544 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -4.490 -0.676 1.928 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -5.420 -1.818 2.341 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -6.858 -1.637 1.856 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.189 -0.178 1.583 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.274 0.433 0.517 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.409 -0.812 0.080 0.00 0.00 +0.098 C BRANCH 23 24 ATOM 24 C LIG 1 3.352 -1.480 1.464 0.00 0.00 +0.022 A ATOM 25 C LIG 1 3.802 -0.854 2.636 0.00 0.00 +0.164 A ATOM 26 F LIG 1 4.316 0.384 2.598 0.00 0.00 -0.202 F ATOM 27 C LIG 1 3.721 -1.484 3.878 0.00 0.00 +0.159 A ATOM 28 F LIG 1 4.159 -0.852 4.976 0.00 0.00 -0.202 F ATOM 29 C LIG 1 3.188 -2.760 3.998 0.00 0.00 +0.041 A ATOM 30 C LIG 1 2.732 -3.410 2.857 0.00 0.00 +0.003 A ATOM 31 C LIG 1 2.815 -2.779 1.610 0.00 0.00 +0.009 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 3.472 -1.889 -0.879 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 3.303 -1.531 -1.766 0.00 0.00 +0.211 HD ENDBRANCH 23 32 BRANCH 23 34 ATOM 34 C LIG 1 4.726 0.000 -0.123 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 5.013 0.449 -1.567 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 6.228 1.376 -1.671 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 7.549 0.704 -1.302 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 O LIG 1 8.650 1.568 -1.588 0.00 0.00 -0.383 OA ATOM 39 C LIG 1 8.914 2.497 -0.545 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 6 23 TORSDOF 13