REMARK Name = BDB038614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.623 -0.442 0.874 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.918 -1.616 1.462 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.129 -1.831 2.029 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.103 -0.837 1.986 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.835 0.392 1.374 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.556 0.585 0.839 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.888 -0.496 -1.585 0.00 0.00 -0.033 A ATOM 8 C LIG 1 2.992 -1.240 -0.803 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.761 -0.677 -0.517 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.651 -1.241 0.265 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.361 -0.282 0.266 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.011 0.901 -0.494 0.00 0.00 +0.151 C ATOM 13 O LIG 1 0.723 -2.349 0.765 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.386 0.582 -0.971 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.251 1.332 -1.746 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.503 0.785 -2.051 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 5.244 -1.062 -1.942 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.317 -0.194 -1.468 0.00 0.00 -0.310 NA ATOM 19 H LIG 1 6.246 -0.077 -0.454 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.640 -0.746 -1.780 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 C LIG 1 8.773 0.022 -1.056 0.00 0.00 +0.129 C ATOM 22 C LIG 1 8.847 1.479 -1.508 0.00 0.00 +0.039 C BRANCH 21 24 ATOM 23 C LIG 1 8.904 -1.204 0.994 0.00 0.00 +0.194 C ATOM 24 O LIG 1 8.582 0.030 0.369 0.00 0.00 -0.379 OA ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 25 ATOM 25 C LIG 1 -4.875 1.438 1.274 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -5.246 2.039 0.044 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.212 3.062 0.021 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -6.837 3.481 1.197 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -6.492 2.885 2.410 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -5.521 1.880 2.446 0.00 0.00 +0.010 A BRANCH 26 31 ATOM 31 C LIG 1 -4.630 1.665 -1.228 0.00 0.00 +0.164 A ATOM 32 N LIG 1 -4.766 0.468 -1.886 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -5.580 -0.663 -1.530 0.00 0.00 +0.152 C ATOM 34 C LIG 1 -3.966 0.543 -2.986 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -3.385 1.718 -3.026 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -3.813 2.429 -1.931 0.00 0.00 -0.129 NA ENDBRANCH 26 31 BRANCH 28 37 ATOM 37 C LIG 1 -7.826 4.518 1.159 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -8.636 5.348 1.130 0.00 0.00 -0.191 NA ENDBRANCH 28 37 ENDBRANCH 5 25 BRANCH 3 39 ATOM 39 C LIG 1 -3.342 -3.188 2.670 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -4.189 -3.366 3.908 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.666 -3.909 2.591 0.00 0.00 +0.010 C ENDBRANCH 3 39 TORSDOF 10