REMARK Name = BDB052355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.119 0.811 0.385 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.189 0.424 1.446 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -6.955 1.308 1.866 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.338 -0.873 1.880 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -5.346 -1.962 1.919 0.00 0.00 +0.162 C ATOM 6 C LIG 1 -5.969 -2.996 2.877 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -7.462 -2.710 2.811 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -5.043 -2.604 0.552 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.672 -2.323 -0.469 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -4.038 -3.525 0.449 0.00 0.00 -0.305 N ATOM 11 H LIG 1 -3.882 -3.823 -0.506 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -3.069 -3.950 1.462 0.00 0.00 +0.129 C ATOM 13 C LIG 1 -1.930 -2.986 1.458 0.00 0.00 +0.103 A ATOM 14 N LIG 1 -1.723 -2.166 2.536 0.00 0.00 -0.133 NA ATOM 15 N LIG 1 -0.685 -1.390 2.273 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 -0.211 -1.733 1.058 0.00 0.00 -0.251 N ATOM 17 C LIG 1 0.875 -0.958 0.490 0.00 0.00 +0.145 C ATOM 18 C LIG 1 1.614 -1.585 -0.693 0.00 0.00 +0.023 C ATOM 19 C LIG 1 2.701 -2.595 -0.304 0.00 0.00 +0.004 C ATOM 20 C LIG 1 3.972 -2.001 0.336 0.00 0.00 +0.032 C ATOM 21 C LIG 1 4.652 -0.904 -0.517 0.00 0.00 +0.159 C ATOM 22 C LIG 1 4.500 0.468 0.204 0.00 0.00 +0.237 C ATOM 23 O LIG 1 3.409 0.840 0.642 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 5.602 1.314 0.207 0.00 0.00 -0.288 N ATOM 25 C LIG 1 5.356 2.768 0.259 0.00 0.00 +0.162 C ATOM 26 C LIG 1 6.635 3.373 0.860 0.00 0.00 +0.033 C ATOM 27 C LIG 1 7.642 2.230 0.862 0.00 0.00 +0.021 C ATOM 28 C LIG 1 5.103 3.229 -1.188 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.028 3.400 -1.986 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.821 3.318 -1.657 0.00 0.00 -0.305 N ATOM 31 H LIG 1 3.774 3.518 -2.648 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 2.578 3.511 -0.899 0.00 0.00 +0.129 C ATOM 33 C LIG 1 1.468 2.758 -1.581 0.00 0.00 +0.103 A ATOM 34 N LIG 1 1.725 1.688 -2.408 0.00 0.00 -0.133 NA ATOM 35 N LIG 1 0.570 1.160 -2.787 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 -0.410 1.875 -2.213 0.00 0.00 -0.251 N ATOM 37 C LIG 1 -1.798 1.527 -2.433 0.00 0.00 +0.145 C ATOM 38 C LIG 1 -2.412 0.667 -1.323 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -2.642 1.452 -0.024 0.00 0.00 +0.004 C ATOM 40 C LIG 1 0.098 2.897 -1.468 0.00 0.00 +0.135 A ATOM 41 C LIG 1 6.758 1.010 1.036 0.00 0.00 +0.109 C ATOM 42 C LIG 1 -0.970 -2.721 0.504 0.00 0.00 +0.135 A ATOM 43 C LIG 1 -7.496 -1.202 2.694 0.00 0.00 +0.109 C ATOM 44 C LIG 1 -3.680 0.816 0.915 0.00 0.00 +0.032 C ENDROOT BRANCH 1 46 ATOM 45 C LIG 1 -5.661 2.540 -1.350 0.00 0.00 +0.230 C ATOM 46 N LIG 1 -5.520 2.169 -0.032 0.00 0.00 -0.303 N ATOM 47 H LIG 1 -6.106 2.644 0.653 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -5.220 1.875 -2.285 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 -6.403 3.884 -1.550 0.00 0.00 +0.137 C ATOM 50 C LIG 1 -7.892 3.690 -1.269 0.00 0.00 +0.034 C BRANCH 49 52 ATOM 51 C LIG 1 -4.931 4.943 -3.176 0.00 0.00 +0.101 C ATOM 52 N LIG 1 -6.251 4.370 -2.940 0.00 0.00 -0.309 NA ATOM 53 H LIG 1 -6.365 3.558 -3.557 0.00 0.00 +0.122 HD ENDBRANCH 49 52 ENDBRANCH 45 49 ENDBRANCH 1 46 BRANCH 21 54 ATOM 54 N LIG 1 6.021 -1.217 -0.926 0.00 0.00 -0.303 N ATOM 55 H LIG 1 6.573 -0.397 -1.151 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 6.304 -2.319 -1.711 0.00 0.00 +0.230 C ATOM 57 O LIG 1 5.479 -3.190 -1.981 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 7.759 -2.358 -2.232 0.00 0.00 +0.137 C ATOM 59 C LIG 1 7.854 -1.513 -3.499 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 60 N LIG 1 8.171 -3.743 -2.548 0.00 0.00 -0.309 NA ATOM 61 H LIG 1 7.402 -4.176 -3.070 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 8.398 -4.526 -1.339 0.00 0.00 +0.101 C ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 21 54 BRANCH 12 63 ATOM 63 C LIG 1 -2.603 -5.401 1.231 0.00 0.00 +0.064 C BRANCH 63 64 ATOM 64 C LIG 1 -3.676 -6.403 1.594 0.00 0.00 -0.045 A ATOM 65 C LIG 1 -4.598 -6.844 0.634 0.00 0.00 +0.004 A ATOM 66 C LIG 1 -5.609 -7.738 0.987 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -5.709 -8.201 2.297 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -4.799 -7.768 3.259 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -3.787 -6.872 2.910 0.00 0.00 +0.004 A ENDBRANCH 63 64 ENDBRANCH 12 63 BRANCH 32 70 ATOM 70 C LIG 1 2.269 5.020 -0.748 0.00 0.00 +0.064 C BRANCH 70 71 ATOM 71 C LIG 1 3.220 5.727 0.194 0.00 0.00 -0.045 A ATOM 72 C LIG 1 4.308 6.457 -0.303 0.00 0.00 +0.004 A ATOM 73 C LIG 1 5.199 7.080 0.572 0.00 0.00 +0.000 A ATOM 74 C LIG 1 5.011 6.981 1.948 0.00 0.00 +0.000 A ATOM 75 C LIG 1 3.930 6.261 2.453 0.00 0.00 +0.000 A ATOM 76 C LIG 1 3.038 5.636 1.582 0.00 0.00 +0.004 A ENDBRANCH 70 71 ENDBRANCH 32 70 TORSDOF 10