REMARK Name = BDB008331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.114 -0.104 0.278 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.597 0.440 -0.990 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.067 0.383 -1.058 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.546 0.757 0.297 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.094 -0.259 1.360 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.213 -0.986 1.018 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.800 0.387 -0.097 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.307 -0.891 0.199 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.385 -1.890 0.569 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.008 -1.644 0.601 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.487 -0.394 0.263 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.411 0.610 -0.078 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.792 -1.274 0.212 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.461 -1.174 1.556 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.900 -1.582 1.484 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.031 -3.088 1.192 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.771 -0.749 0.492 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -10.034 -0.492 -0.777 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -10.486 -0.005 -2.032 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -9.371 0.043 -2.873 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.446 0.484 -4.199 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -10.697 0.884 -4.680 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -11.826 0.844 -3.865 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.287 -0.403 -2.147 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.339 -0.450 -2.494 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -11.735 0.402 -2.540 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.674 -0.711 -0.871 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -8.288 0.179 2.155 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.909 0.440 3.537 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.543 1.678 3.968 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -8.436 -0.440 4.454 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.270 2.715 -0.372 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.712 1.364 -0.391 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.080 0.900 0.186 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.670 1.610 1.335 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.825 2.448 0.923 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.074 1.647 0.480 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.494 0.706 1.544 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.757 0.138 1.283 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.644 0.749 0.354 0.00 0.00 +0.147 A ATOM 41 O LIG 1 7.354 1.887 -0.359 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.878 0.176 0.097 0.00 0.00 +0.025 A ATOM 43 C LIG 1 9.963 0.625 -0.817 0.00 0.00 +0.148 C ATOM 44 N LIG 1 10.949 -0.442 -0.691 0.00 0.00 -0.281 N ATOM 45 C LIG 1 10.610 -1.340 0.309 0.00 0.00 +0.248 C ATOM 46 O LIG 1 11.267 -2.259 0.758 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 9.267 -0.973 0.770 0.00 0.00 +0.045 A ATOM 48 C LIG 1 8.468 -1.587 1.710 0.00 0.00 +0.015 A ATOM 49 C LIG 1 7.213 -1.019 1.962 0.00 0.00 +0.027 A ATOM 50 C LIG 1 4.412 -0.132 2.092 0.00 0.00 +0.121 C ATOM 51 C LIG 1 6.233 2.598 0.180 0.00 0.00 +0.252 C ATOM 52 C LIG 1 3.148 0.710 2.411 0.00 0.00 +0.103 C BRANCH 44 53 ATOM 53 C LIG 1 12.284 -0.312 -1.265 0.00 0.00 +0.163 C ATOM 54 C LIG 1 13.249 0.376 -0.287 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.897 1.217 0.539 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.585 0.092 -0.460 0.00 0.00 -0.255 N ATOM 57 H LIG 1 15.221 0.575 0.158 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 15.163 -0.679 -1.437 0.00 0.00 +0.219 C ATOM 59 O LIG 1 16.383 -0.733 -1.560 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.226 -1.374 -2.397 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.872 -1.634 -1.757 0.00 0.00 +0.041 C ENDBRANCH 44 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8