REMARK Name = BDB039186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.480 0.974 0.572 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.502 0.247 -0.085 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.116 0.607 0.176 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.103 -0.401 -0.310 0.00 0.00 +0.002 A ATOM 5 C LIG 1 3.476 -1.555 -1.046 0.00 0.00 -0.022 A ATOM 6 C LIG 1 2.498 -2.489 -1.444 0.00 0.00 +0.057 A ATOM 7 C LIG 1 1.136 -2.279 -1.163 0.00 0.00 +0.047 A ATOM 8 C LIG 1 0.779 -1.118 -0.467 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.429 -0.591 -0.036 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.154 0.587 0.644 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.142 0.833 0.625 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.946 -1.794 -1.330 0.00 0.00 +0.056 C ATOM 13 C LIG 1 1.732 -0.201 -0.043 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.763 -0.505 -1.302 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.249 1.786 1.460 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.132 1.501 1.343 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.792 0.846 2.560 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.669 1.841 3.322 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.614 2.651 2.418 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.550 2.255 0.940 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.126 2.176 0.385 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.426 4.147 2.568 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.322 4.965 2.699 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.145 4.547 2.489 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.187 5.522 2.581 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.771 1.410 0.790 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.734 0.686 0.127 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.753 -1.181 -0.268 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.913 -2.508 0.483 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.084 -1.278 -1.773 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.557 -1.479 -2.045 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -4.431 -0.383 -2.062 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.795 -0.570 -2.292 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.297 -1.851 -2.510 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.436 -2.947 -2.500 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.072 -2.763 -2.269 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 BRANCH 6 37 ATOM 37 C LIG 1 2.853 -3.693 -2.146 0.00 0.00 +0.100 C ATOM 38 N LIG 1 3.133 -4.664 -2.716 0.00 0.00 -0.191 NA ENDBRANCH 6 37 TORSDOF 8