REMARK Name = BDB038316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.852 0.061 0.442 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -1.436 1.159 1.217 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -0.119 1.266 1.673 0.00 0.00 +0.168 A ATOM 4 F LIG 1 0.212 2.327 2.426 0.00 0.00 -0.202 F ATOM 5 C LIG 1 0.829 0.295 1.371 0.00 0.00 +0.191 A ATOM 6 C LIG 1 0.429 -0.807 0.628 0.00 0.00 +0.168 A ATOM 7 F LIG 1 1.308 -1.777 0.334 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -0.881 -0.922 0.162 0.00 0.00 +0.052 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.472 0.733 -0.630 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -5.853 -0.572 -0.972 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -4.869 -1.555 -0.805 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -3.606 -1.357 -0.358 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 -3.241 -0.097 -0.046 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -4.146 0.957 -0.180 0.00 0.00 +0.035 A BRANCH 10 15 ATOM 15 N LIG 1 -7.092 -0.984 -1.440 0.00 0.00 -0.326 N ATOM 16 C LIG 1 -8.059 -1.431 -0.415 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -9.113 -2.425 -1.007 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -9.719 -1.802 -2.296 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -8.640 -1.355 -3.291 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -7.672 -0.372 -2.634 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 -10.196 -2.630 0.072 0.00 0.00 +0.063 A ATOM 22 N LIG 1 -11.182 -1.697 0.141 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 -12.112 -1.813 1.114 0.00 0.00 +0.111 A ATOM 24 C LIG 1 -12.116 -2.828 2.051 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -11.102 -3.774 1.990 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -10.128 -3.675 0.998 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 27 ATOM 27 N LIG 1 -8.470 -3.700 -1.433 0.00 0.00 -0.319 NA ATOM 28 H LIG 1 -7.876 -4.057 -0.691 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 -9.193 -4.387 -1.632 0.00 0.00 +0.119 HD ENDBRANCH 17 27 ENDBRANCH 10 15 BRANCH 9 30 ATOM 30 C LIG 1 -6.400 1.926 -0.654 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -10.552 2.280 1.821 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -9.170 2.098 1.641 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -8.143 1.840 2.526 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -7.066 1.760 1.774 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -7.351 1.929 0.443 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -8.695 2.171 0.340 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -9.412 2.403 -0.772 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -10.722 2.537 -0.477 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -11.324 2.488 0.731 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -11.168 2.235 3.065 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -12.151 2.011 2.994 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -10.617 1.751 3.765 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 9 30 ENDBRANCH 1 13 BRANCH 5 43 ATOM 43 O LIG 1 2.105 0.331 1.858 0.00 0.00 -0.486 OA BRANCH 43 44 ATOM 44 C LIG 1 2.879 1.424 1.351 0.00 0.00 +0.229 C BRANCH 44 45 ATOM 45 C LIG 1 3.681 0.962 0.135 0.00 0.00 +0.041 C BRANCH 45 46 ATOM 46 C LIG 1 4.673 2.028 -0.328 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 C LIG 1 5.462 1.551 -1.549 0.00 0.00 +0.002 C BRANCH 47 48 ATOM 48 C LIG 1 6.437 2.597 -2.103 0.00 0.00 +0.019 C BRANCH 48 49 ATOM 49 C LIG 1 7.530 3.050 -1.131 0.00 0.00 +0.101 C BRANCH 49 50 ATOM 50 N LIG 1 8.320 1.912 -0.685 0.00 0.00 -0.343 N ATOM 51 H LIG 1 8.461 1.189 -1.399 0.00 0.00 +0.146 HD BRANCH 50 52 ATOM 52 C LIG 1 9.433 2.077 0.132 0.00 0.00 +0.040 A ATOM 53 C LIG 1 10.380 1.067 0.262 0.00 0.00 +0.070 A ATOM 54 C LIG 1 10.502 -0.213 -0.443 0.00 0.00 +0.256 C ATOM 55 N LIG 1 11.598 -0.852 0.074 0.00 0.00 -0.222 N ATOM 56 C LIG 1 12.233 -0.078 1.001 0.00 0.00 +0.255 C ATOM 57 O LIG 1 13.247 -0.317 1.628 0.00 0.00 -0.270 OA ATOM 58 O LIG 1 9.777 -0.569 -1.354 0.00 0.00 -0.269 OA ATOM 59 C LIG 1 11.453 1.149 1.134 0.00 0.00 +0.051 A ATOM 60 C LIG 1 11.658 2.243 1.949 0.00 0.00 +0.014 A ATOM 61 C LIG 1 10.722 3.272 1.865 0.00 0.00 +0.003 A ATOM 62 C LIG 1 9.622 3.182 0.978 0.00 0.00 +0.024 A BRANCH 55 63 ATOM 63 C LIG 1 12.044 -2.163 -0.377 0.00 0.00 +0.171 C ATOM 64 C LIG 1 12.118 -3.111 0.819 0.00 0.00 +0.240 C ATOM 65 O LIG 1 11.170 -3.296 1.582 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 13.322 -3.730 1.045 0.00 0.00 -0.255 N ATOM 67 H LIG 1 13.350 -4.337 1.852 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 14.555 -3.318 0.611 0.00 0.00 +0.219 C ATOM 69 O LIG 1 15.580 -3.793 1.096 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 14.591 -2.226 -0.429 0.00 0.00 +0.098 C ATOM 71 C LIG 1 13.307 -2.156 -1.236 0.00 0.00 +0.041 C ENDBRANCH 55 63 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 5 43 TORSDOF 17