REMARK Name = BDB051162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 -1.424 0.284 0.00 0.00 +0.029 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.738 -0.759 1.557 0.00 0.00 +0.080 C BRANCH 2 3 ATOM 3 N LIG 1 0.591 0.700 1.521 0.00 0.00 -0.325 NA ATOM 4 H LIG 1 1.013 1.119 2.349 0.00 0.00 +0.119 HD ATOM 5 H LIG 1 1.077 1.089 0.715 0.00 0.00 +0.119 HD ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 2.211 -1.200 1.842 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 O LIG 1 2.246 -2.599 2.118 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 1.613 -2.785 2.834 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 3.192 -0.892 0.698 0.00 0.00 +0.045 C BRANCH 9 10 ATOM 10 C LIG 1 4.681 -1.031 1.087 0.00 0.00 +0.074 C ATOM 11 C LIG 1 5.124 -2.480 1.291 0.00 0.00 +0.017 C BRANCH 10 14 ATOM 12 N LIG 1 5.498 1.007 0.029 0.00 0.00 -0.315 N ATOM 13 H LIG 1 5.092 1.468 0.831 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 5.542 -0.374 0.006 0.00 0.00 +0.216 C ATOM 15 O LIG 1 6.187 -1.007 -0.823 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 6.294 1.804 -0.883 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 7.721 1.989 -0.369 0.00 0.00 +0.018 C BRANCH 17 19 ATOM 18 C LIG 1 9.962 3.055 -0.806 0.00 0.00 +0.004 C ATOM 19 C LIG 1 8.544 2.857 -1.319 0.00 0.00 -0.002 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.372 -1.219 0.108 0.00 0.00 +0.025 C BRANCH 20 21 ATOM 21 C LIG 1 -2.015 -2.454 -0.523 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -3.151 -3.027 0.070 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.765 -4.144 -0.499 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.256 -4.701 -1.669 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.132 -4.140 -2.273 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.517 -3.022 -1.707 0.00 0.00 +0.004 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 C LIG 1 -1.697 0.043 -0.730 0.00 0.00 +0.043 C BRANCH 27 28 ATOM 28 C LIG 1 -3.111 0.537 -0.527 0.00 0.00 -0.047 A ATOM 29 C LIG 1 -3.427 1.340 0.573 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.738 1.784 0.782 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -5.776 1.438 -0.098 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -5.440 0.627 -1.200 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.131 0.183 -1.412 0.00 0.00 +0.004 A BRANCH 31 34 ATOM 34 C LIG 1 -7.228 1.904 0.102 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -7.670 2.754 -1.109 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -7.438 2.766 1.368 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -8.157 0.677 0.229 0.00 0.00 +0.015 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 1 20 TORSDOF 15