REMARK Name = BDB010026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.373 -1.530 -0.621 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.267 -0.693 -0.649 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.212 -1.396 -1.192 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.760 -2.623 -1.520 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.087 -3.615 -2.118 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.184 -3.284 -2.385 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.804 -2.116 -2.094 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.126 -1.136 -1.469 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -2.073 -2.696 -1.161 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.414 0.127 3.017 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.198 -0.341 1.608 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.916 -0.704 1.170 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.706 -1.169 -0.136 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.807 -1.314 -0.989 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -6.088 -0.971 -0.557 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.282 -0.485 0.736 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.041 -4.317 -3.068 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.222 -4.210 -3.360 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 1.380 -5.461 -3.361 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 2.052 -6.024 -3.794 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.753 0.056 -1.136 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.405 0.471 -0.283 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.214 0.140 -1.252 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.869 -0.551 -0.055 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.589 1.626 -1.356 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.367 2.591 -0.154 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.588 3.384 -0.666 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.078 2.075 -1.321 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.271 0.733 -0.336 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 C LIG 1 -0.688 1.097 1.019 0.00 0.00 -0.009 A ATOM 31 C LIG 1 -0.558 2.455 1.376 0.00 0.00 +0.047 A ATOM 32 CL LIG 1 -1.060 3.720 0.310 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 -0.010 2.834 2.604 0.00 0.00 +0.040 A ATOM 34 C LIG 1 0.413 1.859 3.500 0.00 0.00 +0.042 A ATOM 35 CL LIG 1 1.092 2.321 5.010 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 0.290 0.512 3.179 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -0.258 0.132 1.951 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8