REMARK Name = BDB060591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.121 1.455 0.500 0.00 0.00 +0.216 C ATOM 2 N LIG 1 1.261 1.304 0.586 0.00 0.00 -0.301 N ATOM 3 C LIG 1 2.189 1.602 -0.499 0.00 0.00 +0.108 C ATOM 4 C LIG 1 2.721 3.030 -0.340 0.00 0.00 +0.022 C ATOM 5 C LIG 1 3.264 3.352 1.068 0.00 0.00 -0.007 C ATOM 6 C LIG 1 2.402 2.738 2.197 0.00 0.00 +0.022 C ATOM 7 C LIG 1 1.884 1.335 1.899 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -0.831 1.594 1.498 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -0.719 1.456 -0.899 0.00 0.00 +0.105 C BRANCH 9 10 ATOM 10 C LIG 1 -2.243 1.540 -0.867 0.00 0.00 +0.105 C BRANCH 10 15 ATOM 11 N LIG 1 -7.020 0.405 0.943 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 -6.013 -0.571 1.408 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.907 -0.911 0.390 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -4.242 0.288 -0.124 0.00 0.00 -0.299 N ATOM 15 C LIG 1 -2.894 0.229 -0.452 0.00 0.00 +0.216 C ATOM 16 O LIG 1 -2.268 -0.832 -0.457 0.00 0.00 -0.276 OA ATOM 17 C LIG 1 -5.059 1.502 -0.178 0.00 0.00 +0.123 C ATOM 18 C LIG 1 -6.567 1.194 -0.213 0.00 0.00 +0.103 C BRANCH 11 22 ATOM 19 C LIG 1 -11.030 -1.002 0.437 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -10.861 0.491 0.745 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -9.422 0.983 0.562 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -8.391 -0.119 0.864 0.00 0.00 +0.057 C ATOM 23 C LIG 1 -8.568 -1.318 -0.098 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -10.012 -1.509 -0.585 0.00 0.00 +0.024 C BRANCH 19 25 ATOM 25 N LIG 1 -12.408 -1.322 0.088 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -12.994 -1.425 0.906 0.00 0.00 +0.148 HD BRANCH 25 34 ATOM 27 C LIG 1 -15.544 -1.581 -0.411 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -14.522 -1.002 -1.166 0.00 0.00 +0.108 A ATOM 29 N LIG 1 -15.078 -0.456 -2.291 0.00 0.00 -0.235 N ATOM 30 N LIG 1 -14.400 0.127 -3.289 0.00 0.00 -0.155 NA ATOM 31 C LIG 1 -13.120 0.153 -3.095 0.00 0.00 +0.245 A ATOM 32 N LIG 1 -12.444 -0.312 -2.002 0.00 0.00 -0.217 NA ATOM 33 C LIG 1 -16.434 -0.600 -2.252 0.00 0.00 +0.113 A ATOM 34 C LIG 1 -13.090 -0.881 -1.027 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -16.760 -1.272 -1.099 0.00 0.00 +0.026 A BRANCH 27 37 ATOM 36 C LIG 1 -16.456 -3.514 0.950 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -15.446 -2.363 0.875 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -15.603 -1.444 2.088 0.00 0.00 +0.012 C ENDBRANCH 27 37 ENDBRANCH 25 34 ENDBRANCH 19 25 ENDBRANCH 11 22 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 39 ATOM 39 C LIG 1 4.783 3.142 1.274 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C LIG 1 5.416 1.787 0.923 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 N LIG 1 5.504 1.492 -0.515 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 6.449 2.364 -1.247 0.00 0.00 +0.103 C ATOM 43 C LIG 1 7.947 2.145 -0.930 0.00 0.00 +0.120 C ATOM 44 N LIG 1 8.339 0.722 -1.097 0.00 0.00 -0.327 N ATOM 45 C LIG 1 7.410 -0.224 -0.434 0.00 0.00 +0.120 C ATOM 46 C LIG 1 5.929 0.093 -0.754 0.00 0.00 +0.103 C BRANCH 44 47 ATOM 47 C LIG 1 9.719 0.447 -1.037 0.00 0.00 +0.031 A ATOM 48 C LIG 1 10.238 -0.686 -0.379 0.00 0.00 +0.037 A ATOM 49 C LIG 1 11.607 -0.895 -0.374 0.00 0.00 +0.051 A ATOM 50 C LIG 1 12.397 -1.962 0.235 0.00 0.00 +0.255 C ATOM 51 N LIG 1 13.707 -1.708 -0.073 0.00 0.00 -0.222 N ATOM 52 C LIG 1 13.835 -0.537 -0.766 0.00 0.00 +0.254 C ATOM 53 O LIG 1 14.847 0.025 -1.138 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 11.931 -2.857 0.913 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 12.485 -0.032 -0.991 0.00 0.00 +0.050 A ATOM 56 C LIG 1 12.040 1.075 -1.672 0.00 0.00 +0.015 A ATOM 57 C LIG 1 10.654 1.292 -1.701 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 14.812 -2.532 0.397 0.00 0.00 +0.171 C ATOM 59 C LIG 1 15.747 -2.861 -0.768 0.00 0.00 +0.243 C ATOM 60 O LIG 1 15.310 -3.434 -1.772 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 17.072 -2.436 -0.658 0.00 0.00 -0.244 N ATOM 62 C LIG 1 17.965 -2.809 -1.741 0.00 0.00 +0.141 C ATOM 63 C LIG 1 17.553 -1.499 0.256 0.00 0.00 +0.222 C ATOM 64 O LIG 1 18.701 -1.054 0.225 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 16.580 -0.983 1.289 0.00 0.00 +0.099 C ATOM 66 C LIG 1 15.522 -2.006 1.633 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12