REMARK Name = BDB038665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.722 -0.969 0.615 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -0.557 -0.229 0.840 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.664 -0.710 0.389 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.761 -1.892 -0.261 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.354 -2.629 -0.489 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.599 -2.193 -0.048 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.861 0.007 0.568 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.026 1.262 1.138 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.208 2.033 1.606 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.464 1.561 1.083 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.112 0.486 0.483 0.00 0.00 -0.018 A ATOM 12 C LIG 1 5.484 0.506 0.309 0.00 0.00 +0.006 A ATOM 13 C LIG 1 6.190 1.633 0.750 0.00 0.00 +0.006 A ATOM 14 C LIG 1 5.529 2.732 1.349 0.00 0.00 -0.021 A ATOM 15 C LIG 1 4.137 2.685 1.524 0.00 0.00 +0.019 A ATOM 16 C LIG 1 3.118 -0.563 0.112 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 6.319 3.917 1.839 0.00 0.00 +0.191 C BRANCH 17 18 ATOM 18 O LIG 1 5.675 5.121 1.450 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.216 5.852 1.793 0.00 0.00 +0.210 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 21 ATOM 20 C LIG 1 -4.103 -0.226 0.147 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -3.039 -0.465 1.050 0.00 0.00 -0.007 A ATOM 22 C LIG 1 -3.262 -0.228 2.420 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -4.503 0.213 2.889 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -5.554 0.421 1.996 0.00 0.00 +0.052 A ATOM 25 C LIG 1 -5.354 0.199 0.631 0.00 0.00 +0.031 A BRANCH 20 28 ATOM 26 C LIG 1 -2.383 1.474 -1.858 0.00 0.00 +0.152 C ATOM 27 N LIG 1 -3.190 0.320 -2.151 0.00 0.00 -0.317 N ATOM 28 C LIG 1 -3.968 -0.421 -1.295 0.00 0.00 +0.164 A ATOM 29 N LIG 1 -4.590 -1.346 -2.003 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 -4.189 -1.236 -3.314 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 -3.349 -0.231 -3.386 0.00 0.00 +0.225 A ENDBRANCH 20 28 BRANCH 24 32 ATOM 32 C LIG 1 -6.830 0.863 2.476 0.00 0.00 +0.099 C ATOM 33 N LIG 1 -7.859 1.229 2.869 0.00 0.00 -0.191 NA ENDBRANCH 24 32 ENDBRANCH 1 21 BRANCH 5 34 ATOM 34 C LIG 1 -0.214 -3.936 -1.230 0.00 0.00 +0.038 C ATOM 35 C LIG 1 0.531 -3.975 -2.546 0.00 0.00 +0.010 C ATOM 36 C LIG 1 -0.957 -4.157 -2.529 0.00 0.00 +0.010 C ENDBRANCH 5 34 TORSDOF 7