REMARK Name = BDB019419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.532 -1.263 -0.771 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.355 -1.890 -0.416 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.831 -2.181 0.928 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.081 -3.388 0.703 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.650 -3.142 -0.691 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.539 -2.538 -1.438 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.842 -1.160 -1.962 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.002 -1.040 1.552 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.351 -0.041 0.679 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -0.147 0.021 -0.200 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.393 -1.102 2.714 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.140 1.096 1.084 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.576 0.903 0.668 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.037 1.387 -0.563 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.360 1.172 -0.958 0.00 0.00 +0.010 A ATOM 16 C LIG 1 5.243 0.469 -0.131 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.779 -0.033 1.090 0.00 0.00 +0.010 A ATOM 18 C LIG 1 3.456 0.182 1.485 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.620 0.249 -0.553 0.00 0.00 +0.068 A ATOM 20 N LIG 1 7.748 0.669 0.116 0.00 0.00 -0.333 N ATOM 21 C LIG 1 7.802 1.438 1.335 0.00 0.00 +0.150 C ATOM 22 C LIG 1 8.839 0.276 -0.607 0.00 0.00 +0.199 A ATOM 23 N LIG 1 8.492 -0.357 -1.703 0.00 0.00 -0.243 NA ATOM 24 C LIG 1 7.121 -0.372 -1.684 0.00 0.00 +0.138 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 1.085 -4.356 -1.278 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.855 -4.666 -0.771 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.458 -0.708 0.344 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -3.812 0.677 -0.011 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -3.030 1.761 0.355 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -2.061 1.773 1.087 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -3.572 2.934 -0.337 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -4.615 2.510 -1.158 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.303 3.422 -1.938 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.922 4.767 -1.871 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.865 5.181 -1.038 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -3.173 4.255 -0.256 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -4.790 1.032 -1.038 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 38 C LIG 1 -4.353 -3.076 0.811 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -4.705 -1.608 0.544 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -5.567 -1.098 1.707 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 8