REMARK Name = BDB004981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.558 2.244 -0.108 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.191 2.786 -0.513 0.00 0.00 -0.025 A ATOM 3 C LIG 1 -0.027 2.544 0.240 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.228 3.023 -0.164 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.296 3.811 -1.315 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.153 4.084 -2.067 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -1.080 3.567 -1.675 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.374 2.666 0.561 0.00 0.00 -0.314 N ATOM 9 H LIG 1 2.109 2.213 1.431 0.00 0.00 +0.149 HD BRANCH 8 10 ATOM 10 C LIG 1 3.398 1.866 -0.092 0.00 0.00 +0.249 C BRANCH 10 11 ATOM 11 C LIG 1 2.993 0.525 -0.577 0.00 0.00 +0.083 A ATOM 12 N LIG 1 2.090 0.362 -1.594 0.00 0.00 -0.277 N ATOM 13 H LIG 1 1.582 1.089 -2.092 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 1.889 -0.926 -1.935 0.00 0.00 -0.178 NA ATOM 15 C LIG 1 2.650 -1.596 -1.070 0.00 0.00 +0.066 A ATOM 16 C LIG 1 3.362 -0.751 -0.201 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 2.737 -3.144 -1.026 0.00 0.00 +0.040 C ATOM 18 C LIG 1 3.961 -3.818 -1.593 0.00 0.00 +0.010 C ATOM 19 C LIG 1 2.643 -3.939 -2.301 0.00 0.00 +0.010 C ENDBRANCH 15 17 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 O LIG 1 3.970 2.548 -1.192 0.00 0.00 -0.369 OA ATOM 21 H LIG 1 4.717 2.002 -1.484 0.00 0.00 +0.212 HD ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 N LIG 1 -2.495 1.112 0.837 0.00 0.00 -0.322 N ATOM 23 H LIG 1 -3.410 0.933 1.244 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 -1.330 -3.547 1.495 0.00 0.00 +0.063 A ATOM 25 C LIG 1 -1.462 -2.435 0.639 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -1.916 -1.227 1.201 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -2.044 -0.130 0.322 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -1.734 -0.216 -0.978 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 -1.286 -1.395 -1.409 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -2.209 -1.154 2.588 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -2.079 -2.262 3.413 0.00 0.00 +0.002 A ATOM 32 N LIG 1 -1.165 -2.508 -0.675 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 -1.644 -3.458 2.865 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 -0.353 -4.991 -0.238 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -0.414 -4.204 -0.882 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -0.111 -5.904 -0.593 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 -0.850 -4.885 1.027 0.00 0.00 +0.244 C ATOM 38 O LIG 1 -0.882 -5.870 1.758 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 1 39 ATOM 39 C LIG 1 -3.433 3.356 0.510 0.00 0.00 +0.055 C BRANCH 39 40 ATOM 40 C LIG 1 -2.837 4.018 1.750 0.00 0.00 +0.158 C BRANCH 40 41 ATOM 41 O LIG 1 -3.783 4.938 2.291 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 -4.501 4.421 2.691 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 12