REMARK Name = BDB064857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.373 -1.097 -0.759 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.765 0.388 -0.578 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -2.241 0.703 -0.862 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -3.156 -0.466 -0.487 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -2.802 -1.734 -1.283 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -1.339 -1.784 -1.733 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.583 -0.175 -0.584 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -5.068 0.618 -1.565 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -6.399 0.624 -1.375 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -6.721 -0.203 -0.258 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -7.979 -0.461 0.262 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -9.016 0.204 -0.444 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -8.760 1.040 -1.623 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -7.417 1.279 -2.081 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -5.548 -0.700 0.233 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -10.339 0.083 0.044 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -11.063 0.657 -0.371 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -10.827 -0.685 1.089 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -10.211 -1.474 1.796 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -12.295 -0.467 1.323 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -12.903 0.429 0.493 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -14.236 0.660 0.685 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -14.957 0.010 1.692 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -14.309 -0.910 2.514 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -12.953 -1.153 2.333 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -14.954 1.665 -0.209 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -14.340 1.855 -1.411 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -15.053 2.896 0.365 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -16.235 1.290 -0.503 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -9.886 1.711 -2.451 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -10.516 2.890 -1.700 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -10.944 0.725 -2.975 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -9.338 2.305 -3.650 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -9.046 1.578 -4.226 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 -0.282 -1.881 0.576 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 0.304 -0.968 2.741 0.00 0.00 +0.104 C ATOM 37 N LIG 1 0.809 -1.357 1.419 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 1.901 -2.342 1.531 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 3.196 -1.794 2.142 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 3.825 -0.691 1.300 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 O LIG 1 5.036 -0.252 1.923 0.00 0.00 -0.376 OA BRANCH 41 42 ATOM 42 C LIG 1 6.274 -0.669 1.307 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.781 -2.085 1.669 0.00 0.00 +0.054 C ATOM 44 C LIG 1 8.164 -1.501 1.968 0.00 0.00 +0.075 C ATOM 45 C LIG 1 7.551 -0.092 1.962 0.00 0.00 +0.054 C BRANCH 44 46 ATOM 46 N LIG 1 9.212 -1.725 0.993 0.00 0.00 -0.340 N ATOM 47 H LIG 1 10.097 -1.428 1.429 0.00 0.00 +0.146 HD BRANCH 46 48 ATOM 48 C LIG 1 9.228 -1.291 -0.355 0.00 0.00 +0.040 A ATOM 49 C LIG 1 10.134 -0.337 -0.804 0.00 0.00 +0.070 A ATOM 50 C LIG 1 11.211 0.350 -0.096 0.00 0.00 +0.256 C ATOM 51 N LIG 1 11.771 1.236 -0.971 0.00 0.00 -0.222 N ATOM 52 C LIG 1 11.193 1.140 -2.208 0.00 0.00 +0.255 C ATOM 53 O LIG 1 11.488 1.713 -3.239 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 11.509 0.132 1.065 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 10.129 0.145 -2.100 0.00 0.00 +0.051 A ATOM 56 C LIG 1 9.235 -0.308 -3.048 0.00 0.00 +0.014 A ATOM 57 C LIG 1 8.327 -1.286 -2.643 0.00 0.00 +0.003 A ATOM 58 C LIG 1 8.323 -1.767 -1.312 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 12.884 2.127 -0.677 0.00 0.00 +0.171 C ATOM 60 C LIG 1 12.534 2.985 0.538 0.00 0.00 +0.240 C ATOM 61 O LIG 1 11.561 3.738 0.560 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.315 2.819 1.656 0.00 0.00 -0.255 N ATOM 63 H LIG 1 13.024 3.354 2.462 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 14.160 1.777 1.935 0.00 0.00 +0.219 C ATOM 65 O LIG 1 14.593 1.613 3.073 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 14.502 0.837 0.806 0.00 0.00 +0.098 C ATOM 67 C LIG 1 14.247 1.450 -0.560 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 46 48 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 16