REMARK Name = BDB004256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.377 0.798 -0.404 0.00 0.00 -0.290 NA ATOM 2 C LIG 1 1.511 -0.496 -1.076 0.00 0.00 +0.086 C ATOM 3 C LIG 1 0.253 -0.902 -1.861 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -1.056 -0.357 -1.241 0.00 0.00 -0.024 C ATOM 5 C LIG 1 -2.244 -0.733 -2.160 0.00 0.00 +0.026 C ATOM 6 C LIG 1 -3.603 -0.391 -1.546 0.00 0.00 +0.105 C ATOM 7 N LIG 1 -3.743 -1.065 -0.243 0.00 0.00 -0.330 N ATOM 8 C LIG 1 -2.692 -0.713 0.722 0.00 0.00 +0.105 C ATOM 9 C LIG 1 -1.308 -1.024 0.140 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -0.932 1.192 -1.114 0.00 0.00 +0.022 C ATOM 11 C LIG 1 0.514 1.713 -1.140 0.00 0.00 +0.086 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -5.073 -1.038 0.228 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -5.483 -0.330 1.362 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -6.824 -0.317 1.770 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.806 -1.021 1.060 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -7.401 -1.754 -0.061 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -6.059 -1.760 -0.464 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -9.263 -0.936 1.518 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -10.107 0.162 0.816 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -10.587 -0.364 -0.539 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -11.448 -1.501 -0.399 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -11.024 -2.456 0.486 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -11.716 -3.668 0.433 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -11.371 -4.695 1.305 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -10.347 -4.530 2.228 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.662 -3.316 2.289 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.999 -2.262 1.422 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -9.464 1.539 0.780 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -9.689 2.429 1.843 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -9.098 3.694 1.855 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.269 4.086 0.807 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.030 3.213 -0.251 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.624 1.949 -0.267 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -12.021 -5.895 1.284 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -12.697 -5.864 0.587 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 36 ATOM 36 C LIG 1 2.670 1.354 0.068 0.00 0.00 +0.169 C BRANCH 36 37 ATOM 37 C LIG 1 3.605 1.791 -1.085 0.00 0.00 +0.236 C ATOM 38 N LIG 1 4.913 1.356 -1.050 0.00 0.00 -0.291 N ATOM 39 C LIG 1 5.852 1.784 -2.087 0.00 0.00 +0.143 C ATOM 40 C LIG 1 7.146 1.161 -1.670 0.00 0.00 -0.025 A ATOM 41 C LIG 1 6.959 0.386 -0.503 0.00 0.00 -0.025 A ATOM 42 C LIG 1 8.003 -0.308 0.097 0.00 0.00 +0.011 A ATOM 43 C LIG 1 9.246 -0.193 -0.506 0.00 0.00 -0.018 A ATOM 44 C LIG 1 10.548 -0.817 -0.120 0.00 0.00 +0.144 C ATOM 45 N LIG 1 11.481 -0.232 -1.077 0.00 0.00 -0.282 N ATOM 46 C LIG 1 10.832 0.519 -2.047 0.00 0.00 +0.248 C ATOM 47 O LIG 1 11.310 1.042 -3.034 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 9.417 0.584 -1.662 0.00 0.00 +0.042 A ATOM 49 C LIG 1 8.387 1.274 -2.276 0.00 0.00 +0.019 A ATOM 50 C LIG 1 5.526 0.454 -0.075 0.00 0.00 +0.143 C ATOM 51 O LIG 1 3.226 2.543 -1.987 0.00 0.00 -0.274 OA BRANCH 45 52 ATOM 52 C LIG 1 12.893 -0.609 -1.185 0.00 0.00 +0.163 C ATOM 53 C LIG 1 13.320 -1.672 -0.161 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.921 -2.835 -0.201 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 14.053 -1.234 0.917 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.228 -1.932 1.627 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.171 0.063 1.345 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.474 0.316 2.507 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.822 1.142 0.349 0.00 0.00 +0.098 C ATOM 60 C LIG 1 13.828 0.602 -1.074 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 36 37 BRANCH 36 61 ATOM 61 C LIG 1 2.549 2.560 1.032 0.00 0.00 +0.187 C BRANCH 61 63 ATOM 62 C LIG 1 1.929 1.339 2.992 0.00 0.00 +0.194 C ATOM 63 O LIG 1 1.607 2.394 2.099 0.00 0.00 -0.381 OA ENDBRANCH 61 63 ENDBRANCH 36 61 ENDBRANCH 1 36 TORSDOF 9