REMARK Name = BDB004215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.531 0.323 3.671 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.732 -1.135 3.232 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.767 -1.271 2.116 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -3.026 -0.638 2.512 0.00 0.00 -0.300 N ATOM 5 C LIG 1 -2.959 0.748 2.976 0.00 0.00 +0.108 C ATOM 6 C LIG 1 -1.898 0.905 4.068 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.077 -0.871 1.614 0.00 0.00 +0.218 A ATOM 8 N LIG 1 -4.014 -1.935 0.794 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -5.053 -2.160 -0.034 0.00 0.00 +0.120 A ATOM 10 C LIG 1 -6.178 -1.370 -0.098 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -6.147 -0.296 0.764 0.00 0.00 +0.120 A ATOM 12 N LIG 1 -5.133 -0.041 1.615 0.00 0.00 -0.222 NA BRANCH 10 13 ATOM 13 C LIG 1 -7.311 -1.668 -1.051 0.00 0.00 +0.066 C ATOM 14 C LIG 1 -7.204 -0.891 -2.391 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -8.470 -1.161 -3.214 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -9.690 -0.822 -2.553 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.797 -1.235 -1.254 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.090 -1.206 -0.727 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -11.314 -1.616 0.580 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -10.264 -2.059 1.372 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.969 -2.076 0.847 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.711 -1.630 -0.464 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -6.848 0.593 -2.294 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -5.524 0.991 -2.556 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -5.143 2.331 -2.462 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.077 3.298 -2.105 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.391 2.923 -1.841 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.774 1.582 -1.933 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -12.593 -1.577 1.051 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -12.594 -1.877 1.975 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 0.160 1.199 2.599 0.00 0.00 +0.088 C BRANCH 31 42 ATOM 32 N LIG 1 8.998 0.212 -2.227 0.00 0.00 -0.281 N ATOM 33 C LIG 1 9.337 -0.067 -0.917 0.00 0.00 +0.248 C ATOM 34 O LIG 1 10.415 -0.409 -0.474 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 8.128 0.143 -0.114 0.00 0.00 +0.045 A ATOM 36 C LIG 1 7.946 -0.002 1.243 0.00 0.00 +0.015 A ATOM 37 C LIG 1 6.669 0.258 1.756 0.00 0.00 +0.027 A ATOM 38 C LIG 1 5.586 0.643 0.926 0.00 0.00 +0.073 A ATOM 39 N LIG 1 4.301 0.901 1.454 0.00 0.00 -0.318 N ATOM 40 C LIG 1 3.262 0.900 0.394 0.00 0.00 +0.125 C ATOM 41 C LIG 1 1.922 1.437 0.949 0.00 0.00 +0.110 C ATOM 42 N LIG 1 1.446 0.661 2.121 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 2.495 0.705 3.166 0.00 0.00 +0.103 C ATOM 44 C LIG 1 3.741 1.769 -0.769 0.00 0.00 +0.252 C ATOM 45 O LIG 1 4.910 1.213 -1.383 0.00 0.00 -0.488 OA ATOM 46 C LIG 1 3.877 0.198 2.680 0.00 0.00 +0.121 C ATOM 47 C LIG 1 5.848 0.817 -0.461 0.00 0.00 +0.147 A ATOM 48 C LIG 1 7.108 0.548 -0.965 0.00 0.00 +0.025 A ATOM 49 C LIG 1 7.611 0.634 -2.363 0.00 0.00 +0.148 C BRANCH 32 56 ATOM 50 O LIG 1 13.736 -1.309 -2.701 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 12.586 -0.920 -2.896 0.00 0.00 +0.219 C ATOM 52 N LIG 1 12.315 0.417 -3.032 0.00 0.00 -0.255 N ATOM 53 H LIG 1 13.101 1.036 -2.891 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 11.098 1.028 -3.210 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.001 2.255 -3.180 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 9.884 0.114 -3.380 0.00 0.00 +0.163 C ATOM 57 C LIG 1 10.264 -1.308 -3.781 0.00 0.00 +0.041 C ATOM 58 C LIG 1 11.421 -1.875 -2.980 0.00 0.00 +0.098 C ENDBRANCH 32 56 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 7