REMARK Name = BDB021058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.036 5.300 -1.469 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -4.172 4.106 -0.669 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -5.040 4.035 -0.162 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.090 3.659 0.050 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.325 2.508 0.784 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.213 1.947 1.554 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.826 0.624 0.980 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.628 -0.066 0.098 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -1.986 -1.224 -0.261 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.836 -1.321 0.377 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.905 0.433 -0.382 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.722 -0.186 1.146 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -4.411 1.560 0.517 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -2.011 4.243 0.032 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.443 0.086 1.969 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.759 0.041 1.427 0.00 0.00 +0.012 A ATOM 17 C LIG 1 2.864 0.303 2.268 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.165 0.269 1.742 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.359 -0.019 0.396 0.00 0.00 +0.080 A ATOM 20 N LIG 1 3.324 -0.270 -0.436 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 2.652 0.597 3.625 0.00 0.00 +0.011 A ATOM 22 C LIG 1 1.364 0.632 4.152 0.00 0.00 +0.039 A ATOM 23 C LIG 1 2.072 -0.237 0.087 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.275 0.376 3.328 0.00 0.00 +0.133 A ATOM 25 F LIG 1 -0.948 0.406 3.881 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 5.671 -0.081 -0.260 0.00 0.00 +0.057 A ATOM 27 S LIG 1 7.154 0.201 0.565 0.00 0.00 -0.071 S ATOM 28 C LIG 1 8.026 -0.069 -0.888 0.00 0.00 +0.076 A ATOM 29 C LIG 1 9.511 0.027 -0.895 0.00 0.00 +0.073 C ATOM 30 N LIG 1 7.297 -0.354 -1.943 0.00 0.00 -0.252 NA ATOM 31 C LIG 1 5.961 -0.361 -1.586 0.00 0.00 +0.128 A ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -2.530 -2.226 -1.236 0.00 0.00 +0.059 C ATOM 33 C LIG 1 -1.429 -2.775 -2.146 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -2.007 -3.776 -3.144 0.00 0.00 +0.160 C ATOM 35 O LIG 1 -3.214 -4.391 -2.686 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -3.176 -4.677 -1.291 0.00 0.00 +0.160 C ATOM 37 C LIG 1 -3.229 -3.377 -0.497 0.00 0.00 +0.039 C ENDBRANCH 9 32 TORSDOF 3