REMARK Name = BDB064854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.339 2.088 -2.342 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.147 2.347 -3.292 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -1.184 1.770 -2.806 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -1.391 2.036 -1.312 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -0.271 1.426 -0.452 0.00 0.00 +0.027 C ATOM 6 C LIG 1 0.976 1.056 -1.261 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.721 1.625 -0.874 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -3.614 2.573 -0.510 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -4.737 1.895 -0.220 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -4.510 0.500 -0.408 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -5.419 -0.531 -0.215 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.697 -0.075 0.210 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -6.996 1.349 0.426 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -5.992 2.355 0.204 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -3.217 0.351 -0.829 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -7.718 -1.041 0.431 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -8.624 -0.693 0.687 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -7.656 -2.420 0.273 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -6.708 -3.099 -0.095 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -8.933 -3.111 0.621 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -9.572 -3.744 -0.393 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -10.738 -4.388 -0.102 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -11.274 -4.383 1.191 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -10.608 -3.701 2.209 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.412 -3.052 1.924 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -11.458 -5.172 -1.194 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -12.803 -4.919 -1.209 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -11.021 -4.907 -2.457 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -11.347 -6.521 -1.031 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -8.372 1.879 0.901 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -9.476 1.635 -0.139 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -8.744 1.368 2.300 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -8.320 3.314 1.049 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -9.205 3.633 1.294 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 1.860 3.420 -1.740 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 3.248 4.277 0.025 0.00 0.00 +0.104 C ATOM 37 N LIG 1 3.139 3.247 -1.016 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 4.277 3.353 -1.953 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 C LIG 1 5.595 2.745 -1.442 0.00 0.00 +0.016 C BRANCH 39 40 ATOM 40 C LIG 1 5.652 1.212 -1.512 0.00 0.00 +0.006 C BRANCH 40 41 ATOM 41 C LIG 1 4.963 0.469 -0.365 0.00 0.00 +0.036 C BRANCH 41 42 ATOM 42 C LIG 1 5.708 0.525 0.942 0.00 0.00 -0.035 A ATOM 43 C LIG 1 6.832 -0.248 1.206 0.00 0.00 +0.053 A ATOM 44 C LIG 1 7.545 -1.247 0.397 0.00 0.00 +0.255 C ATOM 45 N LIG 1 8.606 -1.685 1.145 0.00 0.00 -0.222 N ATOM 46 C LIG 1 8.602 -1.126 2.392 0.00 0.00 +0.255 C ATOM 47 O LIG 1 9.334 -1.350 3.336 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 7.233 -1.597 -0.726 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 7.488 -0.182 2.426 0.00 0.00 +0.050 A ATOM 50 C LIG 1 7.073 0.648 3.449 0.00 0.00 +0.014 A ATOM 51 C LIG 1 5.947 1.436 3.213 0.00 0.00 +0.001 A ATOM 52 C LIG 1 5.273 1.375 1.977 0.00 0.00 +0.004 A BRANCH 45 53 ATOM 53 C LIG 1 9.461 -2.783 0.724 0.00 0.00 +0.171 C ATOM 54 C LIG 1 8.995 -4.080 1.394 0.00 0.00 +0.240 C ATOM 55 O LIG 1 7.852 -4.266 1.809 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 9.928 -5.093 1.440 0.00 0.00 -0.255 N ATOM 57 H LIG 1 9.610 -5.969 1.831 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 11.236 -5.055 1.026 0.00 0.00 +0.219 C ATOM 59 O LIG 1 11.934 -6.064 1.061 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 11.738 -3.745 0.459 0.00 0.00 +0.098 C ATOM 61 C LIG 1 10.947 -2.559 0.994 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 14