REMARK Name = BDB023014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.151 -0.634 5.475 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -2.015 -0.831 4.471 0.00 0.00 +0.079 C ATOM 3 N LIG 1 -2.464 -1.262 3.138 0.00 0.00 -0.277 N ATOM 4 C LIG 1 -3.421 -0.496 2.465 0.00 0.00 +0.306 C ATOM 5 N LIG 1 -3.993 -1.112 1.361 0.00 0.00 -0.276 N ATOM 6 C LIG 1 -4.707 -0.272 0.372 0.00 0.00 +0.122 C ATOM 7 C LIG 1 -6.051 -0.936 -0.066 0.00 0.00 +0.111 C ATOM 8 N LIG 1 -5.972 -2.338 -0.546 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -7.255 -3.016 -0.370 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -4.861 -3.079 0.080 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -4.396 -2.521 1.433 0.00 0.00 +0.125 C ATOM 12 O LIG 1 -3.717 0.643 2.815 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -1.339 -1.715 2.306 0.00 0.00 +0.165 C ATOM 14 C LIG 1 -0.211 -0.699 2.267 0.00 0.00 +0.067 A ATOM 15 C LIG 1 -0.098 0.265 3.259 0.00 0.00 -0.005 A ATOM 16 C LIG 1 0.959 1.133 3.111 0.00 0.00 +0.120 A ATOM 17 N LIG 1 1.845 1.066 2.100 0.00 0.00 -0.223 NA ATOM 18 C LIG 1 1.667 0.090 1.201 0.00 0.00 +0.216 A ATOM 19 N LIG 1 0.674 -0.805 1.252 0.00 0.00 -0.218 NA ATOM 20 C LIG 1 -1.097 0.404 4.374 0.00 0.00 +0.060 C ENDROOT BRANCH 6 21 ATOM 21 C LIG 1 -3.743 0.142 -0.745 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -2.732 1.080 -0.454 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -1.804 1.472 -1.421 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.873 0.940 -2.705 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.868 0.017 -3.018 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.794 -0.378 -2.047 0.00 0.00 +0.005 A ENDBRANCH 6 21 BRANCH 18 27 ATOM 27 N LIG 1 2.522 -0.045 0.112 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.990 -0.629 -0.529 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 3.015 1.214 -0.453 0.00 0.00 +0.076 C ATOM 30 C LIG 1 3.194 1.030 -1.970 0.00 0.00 +0.039 C ATOM 31 C LIG 1 4.224 1.998 -2.530 0.00 0.00 +0.112 C ATOM 32 N LIG 1 5.532 1.775 -1.895 0.00 0.00 -0.166 NA ATOM 33 C LIG 1 5.551 1.190 -0.545 0.00 0.00 +0.112 C ATOM 34 C LIG 1 4.322 1.641 0.234 0.00 0.00 +0.039 C BRANCH 32 35 ATOM 35 S LIG 1 6.902 1.752 -2.849 0.00 0.00 +0.099 S ATOM 36 O LIG 1 8.064 1.529 -2.021 0.00 0.00 -0.141 OA ATOM 37 O LIG 1 6.824 2.885 -3.743 0.00 0.00 -0.141 OA BRANCH 35 38 ATOM 38 N LIG 1 6.646 0.355 -3.786 0.00 0.00 -0.172 NA ATOM 39 C LIG 1 7.526 0.309 -4.978 0.00 0.00 +0.132 C ATOM 40 C LIG 1 6.670 -0.927 -3.053 0.00 0.00 +0.132 C ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 18 27 TORSDOF 5