REMARK Name = BDB020898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.968 -1.522 -0.398 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.578 -1.321 -0.486 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.223 -2.330 0.220 0.00 0.00 +0.122 C ATOM 4 C LIG 1 1.689 -1.922 0.374 0.00 0.00 +0.112 C ATOM 5 C LIG 1 2.284 -1.489 -0.976 0.00 0.00 +0.089 C ATOM 6 C LIG 1 1.400 -0.451 -1.681 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.029 -0.972 -1.804 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -2.410 -2.625 -0.052 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 3.666 -1.027 -0.855 0.00 0.00 -0.296 N ATOM 10 H LIG 1 4.097 -1.129 0.056 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 4.539 -1.124 -1.910 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.839 -0.743 -1.623 0.00 0.00 -0.286 N ATOM 13 C LIG 1 6.869 -0.980 -2.636 0.00 0.00 +0.110 C ATOM 14 C LIG 1 8.231 -1.273 -2.000 0.00 0.00 +0.026 C ATOM 15 C LIG 1 8.680 -0.137 -1.095 0.00 0.00 -0.026 C ATOM 16 C LIG 1 9.875 -0.376 -0.191 0.00 0.00 +0.007 C ATOM 17 C LIG 1 10.017 0.519 -1.385 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.556 0.746 -0.582 0.00 0.00 +0.026 C ATOM 19 C LIG 1 6.256 -0.044 -0.400 0.00 0.00 +0.110 C ATOM 20 O LIG 1 4.188 -1.536 -3.015 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 1.912 -0.881 1.463 0.00 0.00 +0.220 C ATOM 22 N LIG 1 0.918 0.040 1.654 0.00 0.00 -0.310 N ATOM 23 H LIG 1 0.157 0.078 0.981 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 2.973 -0.849 2.091 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 1.073 1.123 2.595 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -0.255 1.770 2.808 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -1.312 1.177 4.025 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -2.494 2.361 3.667 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -2.095 3.198 2.649 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -0.808 2.848 2.141 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 -2.949 -0.329 -0.675 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -2.219 0.900 -1.062 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -1.774 1.306 -0.239 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.929 1.928 -1.837 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -3.247 3.159 -0.963 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -4.299 4.097 -1.568 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -4.338 4.024 -3.087 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.630 2.612 -3.595 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -4.157 1.499 -2.654 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.793 -0.022 0.585 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -4.726 -1.148 1.054 0.00 0.00 +0.005 C BRANCH 41 42 ATOM 42 C LIG 1 -5.655 -0.661 2.175 0.00 0.00 +0.041 C BRANCH 42 43 ATOM 43 C LIG 1 -6.549 -1.777 2.708 0.00 0.00 +0.232 C BRANCH 43 44 ATOM 44 O LIG 1 -5.718 -2.783 3.308 0.00 0.00 -0.465 OA BRANCH 44 46 ATOM 45 C LIG 1 -5.440 -4.842 4.393 0.00 0.00 +0.136 C ATOM 46 C LIG 1 -6.400 -3.837 3.832 0.00 0.00 +0.304 C ATOM 47 O LIG 1 -7.617 -3.973 3.826 0.00 0.00 -0.251 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 13