REMARK Name = BDB004728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.392 2.701 0.487 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.943 2.590 0.971 0.00 0.00 -0.024 A ATOM 3 C LIG 1 0.013 1.973 0.139 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.341 1.820 0.544 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.718 2.291 1.806 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.785 2.897 2.648 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.539 3.040 2.237 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.337 1.197 -0.236 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.258 1.159 0.183 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.214 0.709 -1.524 0.00 0.00 +0.248 C ATOM 11 O LIG 1 1.241 0.794 -2.263 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 3.433 0.046 -2.054 0.00 0.00 +0.042 A ATOM 13 C LIG 1 4.217 -0.787 -1.249 0.00 0.00 +0.056 A ATOM 14 C LIG 1 5.353 -1.385 -1.781 0.00 0.00 +0.122 A ATOM 15 N LIG 1 5.699 -1.154 -3.068 0.00 0.00 -0.240 NA ATOM 16 C LIG 1 4.914 -0.369 -3.839 0.00 0.00 +0.113 A ATOM 17 C LIG 1 3.772 0.247 -3.384 0.00 0.00 +0.033 A BRANCH 14 18 ATOM 18 N LIG 1 6.165 -2.196 -1.032 0.00 0.00 -0.315 N ATOM 19 C LIG 1 5.853 -2.731 0.283 0.00 0.00 +0.106 C ATOM 20 C LIG 1 7.096 -3.540 0.639 0.00 0.00 +0.020 C ATOM 21 C LIG 1 7.547 -4.077 -0.710 0.00 0.00 +0.020 C ATOM 22 C LIG 1 7.263 -2.920 -1.668 0.00 0.00 +0.106 C ENDBRANCH 14 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 -3.204 1.682 1.181 0.00 0.00 -0.320 N ATOM 24 H LIG 1 -2.894 1.575 2.141 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.278 0.404 0.586 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -3.993 -0.624 1.236 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -4.005 -1.884 0.603 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -4.697 -2.930 1.248 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -5.366 -2.724 2.471 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -5.364 -1.477 3.074 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -3.373 -2.062 -0.578 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -2.760 -1.006 -1.126 0.00 0.00 +0.223 A ATOM 33 C LIG 1 -4.684 -0.435 2.460 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -2.698 0.216 -0.606 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 -4.780 -4.321 0.697 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -5.405 -5.204 1.276 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -4.141 -4.597 -0.474 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -4.215 -5.523 -0.869 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -3.646 -3.868 -0.981 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 -2.982 4.132 0.757 0.00 0.00 +0.110 C BRANCH 40 42 ATOM 41 C LIG 1 -5.380 3.715 0.459 0.00 0.00 +0.104 C ATOM 42 N LIG 1 -4.240 4.551 0.095 0.00 0.00 -0.306 NA ATOM 43 C LIG 1 -4.102 4.622 -1.358 0.00 0.00 +0.104 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 9