REMARK Name = BDB003412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.609 1.092 -0.542 0.00 0.00 +0.124 C ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 -4.211 0.258 -0.091 0.00 0.00 -0.255 N ATOM 3 C LIG 1 -2.891 0.175 -0.563 0.00 0.00 +0.309 C ATOM 4 O LIG 1 -2.507 -0.642 -1.401 0.00 0.00 -0.252 OA ATOM 5 N LIG 1 -1.986 1.096 -0.036 0.00 0.00 -0.284 N ATOM 6 C LIG 1 -2.329 2.129 0.923 0.00 0.00 +0.111 C ATOM 7 C LIG 1 -3.547 1.764 1.728 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -4.631 1.378 0.747 0.00 0.00 +0.117 C BRANCH 2 11 ATOM 9 C LIG 1 -7.595 -1.160 -1.013 0.00 0.00 -0.013 A ATOM 10 C LIG 1 -6.577 -0.272 -0.612 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -5.228 -0.661 -0.539 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.918 -1.983 -0.888 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.911 -2.879 -1.292 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -7.240 -2.471 -1.354 0.00 0.00 +0.009 A BRANCH 9 20 ATOM 15 C LIG 1 -12.215 0.493 0.687 0.00 0.00 -0.020 A ATOM 16 C LIG 1 -11.109 0.062 -0.134 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -11.569 0.088 -1.449 0.00 0.00 +0.140 A ATOM 18 N LIG 1 -10.899 -0.236 -2.568 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 -9.625 -0.627 -2.336 0.00 0.00 +0.123 A ATOM 20 C LIG 1 -8.993 -0.716 -1.096 0.00 0.00 +0.019 A ATOM 21 N LIG 1 -12.867 0.509 -1.450 0.00 0.00 -0.346 N ATOM 22 H LIG 1 -13.421 0.608 -2.288 0.00 0.00 +0.167 HD ATOM 23 C LIG 1 -9.769 -0.361 0.018 0.00 0.00 +0.061 A ATOM 24 CL LIG 1 -9.168 -0.428 1.625 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 -13.272 0.758 -0.169 0.00 0.00 +0.088 A BRANCH 15 27 ATOM 26 C LIG 1 -12.625 -0.659 2.880 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -12.280 0.645 2.175 0.00 0.00 +0.034 C ENDBRANCH 15 27 ENDBRANCH 9 20 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 0.262 0.045 0.180 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 N LIG 1 1.675 0.056 -0.247 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 2.347 -1.185 0.209 0.00 0.00 +0.103 C ATOM 31 C LIG 1 3.849 -1.237 -0.157 0.00 0.00 +0.120 C ATOM 32 N LIG 1 4.553 -0.042 0.369 0.00 0.00 -0.327 N ATOM 33 C LIG 1 3.911 1.212 -0.077 0.00 0.00 +0.120 C ATOM 34 C LIG 1 2.411 1.218 0.305 0.00 0.00 +0.103 C BRANCH 32 35 ATOM 35 C LIG 1 5.951 -0.131 0.285 0.00 0.00 +0.030 A ATOM 36 C LIG 1 6.625 -1.131 1.004 0.00 0.00 +0.031 A ATOM 37 C LIG 1 8.026 -1.283 0.973 0.00 0.00 -0.014 A ATOM 38 C LIG 1 8.825 -0.390 0.220 0.00 0.00 +0.004 A ATOM 39 C LIG 1 10.240 -0.588 0.210 0.00 0.00 +0.045 A ATOM 40 C LIG 1 10.801 -1.671 0.906 0.00 0.00 +0.024 A ATOM 41 C LIG 1 10.000 -2.537 1.643 0.00 0.00 +0.002 A ATOM 42 C LIG 1 8.137 0.606 -0.510 0.00 0.00 +0.012 A ATOM 43 C LIG 1 8.625 -2.337 1.682 0.00 0.00 +0.009 A ATOM 44 C LIG 1 6.741 0.738 -0.467 0.00 0.00 +0.024 A BRANCH 39 45 ATOM 45 N LIG 1 11.147 0.265 -0.490 0.00 0.00 -0.254 N ATOM 46 C LIG 1 11.153 1.646 -0.326 0.00 0.00 +0.313 C ATOM 47 O LIG 1 10.469 2.287 0.466 0.00 0.00 -0.252 OA ATOM 48 N LIG 1 12.077 2.309 -1.100 0.00 0.00 -0.240 N ATOM 49 H LIG 1 12.084 3.312 -0.973 0.00 0.00 +0.159 HD ATOM 50 C LIG 1 13.271 1.777 -1.505 0.00 0.00 +0.222 C ATOM 51 O LIG 1 14.216 2.493 -1.825 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 13.389 0.280 -1.434 0.00 0.00 +0.115 C ATOM 53 C LIG 1 12.005 -0.325 -1.509 0.00 0.00 +0.124 C ENDBRANCH 39 45 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 8