REMARK Name = BDB051054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.192 0.993 -0.175 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.210 1.893 -1.342 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.398 1.515 -2.070 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.214 2.783 -1.076 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.431 0.045 -0.258 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.448 -0.568 -1.552 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.335 0.180 -2.171 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.754 0.800 -0.045 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.954 -0.128 0.226 0.00 0.00 +0.074 C ATOM 10 C LIG 1 4.377 -0.975 -0.973 0.00 0.00 +0.017 C BRANCH 9 13 ATOM 11 N LIG 1 5.665 1.583 -0.171 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.293 1.610 -1.111 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.134 0.694 0.737 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.555 0.569 1.884 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.809 2.418 0.134 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 8.102 1.875 -0.473 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 9.898 0.108 -0.397 0.00 0.00 +0.004 C ATOM 18 C LIG 1 8.566 0.568 0.174 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 -1.111 0.156 -0.096 0.00 0.00 +0.027 C BRANCH 19 20 ATOM 20 C LIG 1 -2.472 0.867 0.224 0.00 0.00 -0.033 C ATOM 21 C LIG 1 -2.967 1.698 -0.974 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -2.331 1.786 1.449 0.00 0.00 +0.011 C BRANCH 20 23 ATOM 23 C LIG 1 -3.499 -0.278 0.520 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 -4.917 0.151 0.928 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 -5.821 -1.050 1.139 0.00 0.00 -0.040 A ATOM 26 C LIG 1 -6.505 -1.696 0.070 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -7.321 -2.819 0.363 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -8.011 -3.478 -0.668 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -7.908 -3.049 -1.990 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.113 -1.954 -2.297 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -7.437 -3.275 1.684 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -6.758 -2.643 2.721 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.421 -1.288 -1.282 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -5.955 -1.541 2.451 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14