REMARK Name = BDB043654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.721 0.471 2.880 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.458 0.199 2.052 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.342 0.113 2.539 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.451 0.009 0.687 0.00 0.00 +0.215 C ATOM 5 O LIG 1 0.556 0.053 -0.007 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.837 -0.238 0.133 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -1.802 -0.502 -1.365 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 N LIG 1 -3.139 -0.616 -1.918 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -3.653 0.249 -2.105 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.908 -1.750 -1.750 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -3.498 -2.762 -1.187 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.363 -1.585 -2.232 0.00 0.00 +0.165 C BRANCH 12 13 ATOM 13 N LIG 1 -6.111 -0.889 -1.177 0.00 0.00 -0.288 N ATOM 14 H LIG 1 -6.189 -1.398 -0.311 0.00 0.00 +0.151 HD ATOM 15 C LIG 1 -6.030 0.470 -1.041 0.00 0.00 +0.303 C ATOM 16 N LIG 1 -6.854 1.010 -0.065 0.00 0.00 -0.286 N ATOM 17 C LIG 1 -6.912 2.469 0.062 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -8.355 2.950 -0.030 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -9.207 2.376 1.114 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -8.643 1.059 1.667 0.00 0.00 +0.034 C ATOM 21 C LIG 1 -7.917 0.252 0.599 0.00 0.00 +0.110 C ATOM 22 O LIG 1 -5.275 1.139 -1.742 0.00 0.00 -0.253 OA BRANCH 19 23 ATOM 23 C LIG 1 -9.328 3.368 2.248 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -8.645 4.360 2.437 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -10.318 3.046 3.103 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -10.302 3.762 3.774 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -5.972 -2.964 -2.532 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -7.330 -2.874 -3.191 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -7.435 -2.661 -4.573 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -8.688 -2.561 -5.179 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.848 -2.670 -4.412 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.754 -2.880 -3.037 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.502 -2.981 -2.429 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 1.213 1.945 2.762 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.944 2.306 3.945 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.871 2.009 3.815 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 1.973 2.376 1.505 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 3.708 1.391 0.119 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.153 1.755 -0.648 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.347 1.758 1.391 0.00 0.00 +0.216 C ATOM 41 O LIG 1 4.080 1.624 2.370 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.073 0.992 -0.198 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 5.797 2.202 -0.829 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.176 2.121 -0.811 0.00 0.00 -0.310 N ATOM 45 H LIG 1 7.605 1.474 -0.158 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.200 3.141 -1.352 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.965 3.231 -1.298 0.00 0.00 +0.144 C BRANCH 47 48 ATOM 48 C LIG 1 9.419 2.898 -1.362 0.00 0.00 +0.027 A ATOM 49 C LIG 1 10.396 3.456 -0.555 0.00 0.00 +0.124 A ATOM 50 N LIG 1 11.691 3.127 -0.667 0.00 0.00 -0.218 NA ATOM 51 C LIG 1 12.029 2.213 -1.593 0.00 0.00 +0.128 A ATOM 52 C LIG 1 13.481 1.872 -1.723 0.00 0.00 +0.088 C ATOM 53 N LIG 1 11.161 1.610 -2.420 0.00 0.00 -0.240 NA ATOM 54 C LIG 1 9.875 1.972 -2.284 0.00 0.00 +0.121 A BRANCH 49 55 ATOM 55 N LIG 1 10.101 4.418 0.415 0.00 0.00 -0.343 N ATOM 56 H LIG 1 9.714 5.253 -0.015 0.00 0.00 +0.144 HD ATOM 57 H LIG 1 9.439 4.063 1.098 0.00 0.00 +0.144 HD ENDBRANCH 49 55 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 58 ATOM 58 C LIG 1 5.142 -0.257 -1.108 0.00 0.00 +0.015 C ATOM 59 C LIG 1 4.601 -1.481 -0.358 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 C LIG 1 4.614 -1.214 -3.428 0.00 0.00 +0.004 C ATOM 61 C LIG 1 4.417 -0.056 -2.457 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 42 58 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 62 ATOM 62 C LIG 1 1.812 -0.613 2.765 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 1.333 -2.050 3.074 0.00 0.00 -0.009 C ATOM 64 C LIG 1 2.466 -3.056 2.830 0.00 0.00 +0.003 C ATOM 65 C LIG 1 1.990 -4.503 2.986 0.00 0.00 +0.000 C ATOM 66 C LIG 1 0.844 -4.666 3.983 0.00 0.00 +0.000 C ATOM 67 C LIG 1 0.894 -3.609 5.077 0.00 0.00 +0.000 C ATOM 68 C LIG 1 0.786 -2.191 4.508 0.00 0.00 +0.003 C ENDBRANCH 62 63 ENDBRANCH 1 62 TORSDOF 23