REMARK Name = BDB052481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.227 -0.042 -1.216 0.00 0.00 +0.141 A ATOM 2 N LIG 1 1.898 -0.191 -0.891 0.00 0.00 -0.335 N ATOM 3 H LIG 1 1.494 -0.170 0.032 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.176 -0.374 -2.041 0.00 0.00 +0.108 A ATOM 5 C LIG 1 2.129 -0.323 -3.042 0.00 0.00 +0.180 A ATOM 6 N LIG 1 1.834 -0.458 -4.351 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 0.517 -0.646 -4.594 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -0.500 -0.709 -3.636 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 -2.266 -0.983 -4.279 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 -0.189 -0.571 -2.270 0.00 0.00 +0.073 A ATOM 11 N LIG 1 3.378 -0.122 -2.529 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 6.449 0.590 1.556 0.00 0.00 +0.120 A ATOM 13 C LIG 1 6.688 0.510 0.186 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.623 0.304 -0.701 0.00 0.00 +0.015 A ATOM 15 C LIG 1 4.304 0.174 -0.242 0.00 0.00 +0.018 A ATOM 16 C LIG 1 4.076 0.256 1.137 0.00 0.00 +0.015 A ATOM 17 C LIG 1 5.140 0.463 2.024 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 8.737 0.927 2.098 0.00 0.00 +0.277 C ATOM 19 O LIG 1 7.388 0.788 2.529 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 10 20 ATOM 20 N LIG 1 -1.046 -0.610 -1.181 0.00 0.00 -0.325 N ATOM 21 C LIG 1 -2.014 0.502 -1.056 0.00 0.00 +0.120 C ATOM 22 C LIG 1 -3.446 0.011 -0.732 0.00 0.00 +0.103 C ATOM 23 N LIG 1 -3.569 -0.954 0.385 0.00 0.00 -0.295 NA ATOM 24 C LIG 1 -2.384 -1.838 0.475 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -1.567 -1.945 -0.833 0.00 0.00 +0.120 C BRANCH 23 26 ATOM 26 C LIG 1 -3.824 -0.305 1.680 0.00 0.00 +0.121 C BRANCH 26 27 ATOM 27 C LIG 1 -5.193 0.318 1.788 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -5.356 1.597 2.311 0.00 0.00 +0.115 A ATOM 29 N LIG 1 -6.551 2.213 2.462 0.00 0.00 -0.263 NA ATOM 30 C LIG 1 -7.643 1.518 2.082 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -7.596 0.235 1.562 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -6.353 -0.372 1.419 0.00 0.00 +0.008 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 10 20 TORSDOF 5