REMARK Name = BDB052357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.766 0.864 2.211 0.00 0.00 +0.159 C ATOM 2 C LIG 1 4.291 -0.506 2.796 0.00 0.00 +0.237 C ATOM 3 O LIG 1 3.527 -0.493 3.773 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 4.777 -1.717 2.351 0.00 0.00 -0.288 N ATOM 5 C LIG 1 5.621 -2.041 1.202 0.00 0.00 +0.162 C ATOM 6 C LIG 1 6.250 -3.383 1.578 0.00 0.00 +0.033 C ATOM 7 C LIG 1 5.202 -4.061 2.453 0.00 0.00 +0.021 C ATOM 8 C LIG 1 4.755 -2.022 -0.094 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.334 -0.953 -0.552 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 4.411 -3.226 -0.663 0.00 0.00 -0.301 N ATOM 11 H LIG 1 4.426 -4.028 -0.053 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 3.311 -3.276 -1.613 0.00 0.00 +0.155 C ATOM 13 C LIG 1 2.033 -3.371 -0.838 0.00 0.00 +0.107 A ATOM 14 N LIG 1 1.908 -4.223 0.238 0.00 0.00 -0.132 NA ATOM 15 N LIG 1 0.735 -4.007 0.808 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 0.131 -3.011 0.132 0.00 0.00 -0.251 N ATOM 17 C LIG 1 -1.096 -2.432 0.636 0.00 0.00 +0.145 C ATOM 18 C LIG 1 -2.128 -2.133 -0.449 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -3.396 -1.541 0.163 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.374 -1.061 -0.913 0.00 0.00 +0.032 C ATOM 21 C LIG 1 -5.613 -0.412 -0.289 0.00 0.00 +0.159 C ATOM 22 C LIG 1 -6.540 0.183 -1.373 0.00 0.00 +0.237 C ATOM 23 O LIG 1 -7.520 -0.473 -1.752 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -6.273 1.419 -1.917 0.00 0.00 -0.288 N ATOM 25 C LIG 1 -5.132 2.326 -1.681 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -5.291 3.378 -2.790 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -6.794 3.426 -3.030 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -5.165 2.982 -0.283 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -6.130 2.858 0.476 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -4.104 3.718 0.156 0.00 0.00 -0.301 N ATOM 31 H LIG 1 -4.222 4.019 1.116 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.882 4.121 -0.514 0.00 0.00 +0.155 C ATOM 33 C LIG 1 -1.795 3.090 -0.475 0.00 0.00 +0.107 A ATOM 34 N LIG 1 -1.993 1.818 0.006 0.00 0.00 -0.132 NA ATOM 35 N LIG 1 -0.861 1.137 -0.129 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 0.051 1.966 -0.664 0.00 0.00 -0.251 N ATOM 37 C LIG 1 1.385 1.506 -0.982 0.00 0.00 +0.145 C ATOM 38 C LIG 1 2.477 2.059 -0.066 0.00 0.00 +0.023 C ATOM 39 C LIG 1 2.391 1.495 1.357 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -0.495 3.179 -0.944 0.00 0.00 +0.135 A ATOM 41 C LIG 1 -7.204 1.977 -2.881 0.00 0.00 +0.109 C ATOM 42 C LIG 1 0.893 -2.603 -0.924 0.00 0.00 +0.135 A ATOM 43 C LIG 1 4.486 -2.909 3.139 0.00 0.00 +0.109 C ATOM 44 C LIG 1 3.593 1.881 2.238 0.00 0.00 +0.032 C ENDROOT BRANCH 12 45 ATOM 45 C LIG 1 3.374 -4.487 -2.523 0.00 0.00 -0.021 A ATOM 46 C LIG 1 3.554 -5.796 -2.044 0.00 0.00 +0.006 A ATOM 47 C LIG 1 3.629 -6.878 -2.922 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.516 -6.673 -4.296 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.340 -5.386 -4.792 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.271 -4.302 -3.916 0.00 0.00 +0.006 A ENDBRANCH 12 45 BRANCH 32 51 ATOM 51 C LIG 1 -2.326 5.377 0.136 0.00 0.00 -0.021 A ATOM 52 C LIG 1 -2.326 6.588 -0.577 0.00 0.00 +0.006 A ATOM 53 C LIG 1 -1.860 7.765 0.014 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -1.392 7.750 1.326 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -1.390 6.562 2.051 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -1.859 5.383 1.464 0.00 0.00 +0.006 A ENDBRANCH 32 51 BRANCH 1 58 ATOM 57 C LIG 1 6.421 1.877 0.674 0.00 0.00 +0.230 C ATOM 58 N LIG 1 5.463 0.919 0.932 0.00 0.00 -0.303 N ATOM 59 H LIG 1 5.027 0.435 0.150 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 6.771 2.699 1.522 0.00 0.00 -0.274 OA BRANCH 57 61 ATOM 61 C LIG 1 6.979 1.889 -0.776 0.00 0.00 +0.137 C ATOM 62 C LIG 1 7.484 0.523 -1.236 0.00 0.00 +0.034 C BRANCH 61 64 ATOM 63 C LIG 1 9.300 2.618 -0.375 0.00 0.00 +0.101 C ATOM 64 N LIG 1 7.995 2.962 -0.927 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 7.644 3.769 -0.401 0.00 0.00 +0.122 HD ENDBRANCH 61 64 ENDBRANCH 57 61 ENDBRANCH 1 58 BRANCH 21 66 ATOM 66 N LIG 1 -6.415 -1.437 0.393 0.00 0.00 -0.303 N ATOM 67 H LIG 1 -7.107 -1.885 -0.201 0.00 0.00 +0.149 HD ATOM 68 C LIG 1 -6.704 -1.373 1.737 0.00 0.00 +0.230 C ATOM 69 O LIG 1 -6.168 -0.578 2.510 0.00 0.00 -0.274 OA BRANCH 68 70 ATOM 70 C LIG 1 -7.757 -2.408 2.197 0.00 0.00 +0.137 C ATOM 71 C LIG 1 -9.155 -1.923 1.813 0.00 0.00 +0.034 C BRANCH 70 72 ATOM 72 N LIG 1 -7.713 -2.608 3.662 0.00 0.00 -0.309 NA ATOM 73 H LIG 1 -7.651 -1.681 4.092 0.00 0.00 +0.122 HD ATOM 74 C LIG 1 -6.540 -3.374 4.064 0.00 0.00 +0.101 C ENDBRANCH 70 72 ENDBRANCH 68 70 ENDBRANCH 21 66 TORSDOF 8