REMARK Name = BDB012131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.746 0.267 -0.842 0.00 0.00 +0.074 A ATOM 2 C LIG 1 -0.369 0.270 -0.973 0.00 0.00 -0.008 A ATOM 3 C LIG 1 0.395 -0.365 -2.094 0.00 0.00 +0.047 C ATOM 4 C LIG 1 0.279 0.942 0.139 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -0.616 1.444 1.079 0.00 0.00 +0.082 A ATOM 6 S LIG 1 -2.221 1.005 0.626 0.00 0.00 -0.058 S ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -0.344 2.170 2.222 0.00 0.00 -0.321 N ATOM 8 C LIG 1 0.721 3.196 2.202 0.00 0.00 +0.121 C ATOM 9 C LIG 1 0.336 4.452 3.017 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -0.069 4.211 4.415 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 1.056 4.343 5.338 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -0.710 2.886 4.565 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.364 2.349 3.274 0.00 0.00 +0.121 C ENDBRANCH 5 7 BRANCH 4 14 ATOM 14 C LIG 1 1.729 1.043 0.253 0.00 0.00 +0.247 C ATOM 15 N LIG 1 2.258 0.224 1.221 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.622 -0.387 1.723 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 2.402 1.729 -0.507 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 3.668 -0.082 1.277 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 C LIG 1 3.960 -1.220 0.342 0.00 0.00 +0.037 A ATOM 20 C LIG 1 3.586 -2.575 0.870 0.00 0.00 +0.254 A ATOM 21 O LIG 1 3.098 -2.724 1.987 0.00 0.00 -0.268 OA ATOM 22 N LIG 1 3.816 -3.644 0.042 0.00 0.00 -0.326 N ATOM 23 H LIG 1 3.551 -4.545 0.418 0.00 0.00 +0.169 HD ATOM 24 C LIG 1 4.352 -3.551 -1.217 0.00 0.00 +0.016 A ATOM 25 C LIG 1 4.513 -4.823 -1.993 0.00 0.00 +0.063 C ATOM 26 C LIG 1 4.709 -2.346 -1.682 0.00 0.00 +0.024 A ATOM 27 C LIG 1 4.532 -1.141 -0.882 0.00 0.00 -0.039 A ATOM 28 C LIG 1 4.996 0.125 -1.550 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 4 14 BRANCH 1 29 ATOM 29 N LIG 1 -2.667 -0.238 -1.723 0.00 0.00 -0.321 N BRANCH 29 30 ATOM 30 C LIG 1 -3.605 -1.284 -1.275 0.00 0.00 +0.078 C ATOM 31 C LIG 1 -3.298 -2.617 -1.968 0.00 0.00 +0.050 C ATOM 32 C LIG 1 -4.542 -3.490 -2.075 0.00 0.00 +0.161 C ATOM 33 O LIG 1 -5.393 -3.280 -0.953 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 -5.987 -1.980 -0.944 0.00 0.00 +0.161 C ATOM 35 C LIG 1 -5.065 -0.885 -1.471 0.00 0.00 +0.050 C ENDBRANCH 29 30 BRANCH 29 37 ATOM 36 C LIG 1 -3.305 1.720 -3.089 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -2.745 0.303 -3.083 0.00 0.00 +0.102 C ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 7