REMARK Name = BDB041615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.667 -0.496 0.198 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.247 -1.666 0.541 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.527 -1.653 0.947 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.267 -0.471 1.008 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.711 0.773 0.665 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.362 0.709 0.258 0.00 0.00 +0.048 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.074 -0.290 -1.674 0.00 0.00 -0.032 A ATOM 8 C LIG 1 2.949 0.503 -1.402 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.797 -0.126 -0.960 0.00 0.00 +0.043 A ATOM 10 C LIG 1 0.506 0.478 -0.604 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.324 -0.565 -0.221 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.339 -1.854 -0.296 0.00 0.00 +0.152 C ATOM 13 O LIG 1 0.307 1.677 -0.665 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.706 -1.504 -0.780 0.00 0.00 -0.007 A ATOM 15 C LIG 1 2.803 -2.301 -1.051 0.00 0.00 +0.020 A ATOM 16 C LIG 1 3.986 -1.691 -1.501 0.00 0.00 +0.016 A BRANCH 15 17 ATOM 17 C LIG 1 2.746 -3.765 -0.874 0.00 0.00 +0.259 C ATOM 18 O LIG 1 3.713 -4.482 -1.095 0.00 0.00 -0.296 OA ENDBRANCH 15 17 BRANCH 7 19 ATOM 19 C LIG 1 5.364 0.347 -2.154 0.00 0.00 +0.119 C BRANCH 19 23 ATOM 20 C LIG 1 9.438 -0.300 -0.745 0.00 0.00 +0.009 C ATOM 21 C LIG 1 8.267 -0.130 0.227 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.921 -0.502 -0.434 0.00 0.00 +0.088 C ATOM 23 N LIG 1 6.363 0.651 -1.130 0.00 0.00 -0.298 NA ATOM 24 C LIG 1 6.000 1.748 -0.228 0.00 0.00 +0.085 C ATOM 25 C LIG 1 6.843 1.786 1.056 0.00 0.00 +0.016 C ATOM 26 C LIG 1 8.263 1.301 0.799 0.00 0.00 +0.006 C ENDBRANCH 19 23 ENDBRANCH 7 19 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -4.501 2.193 0.736 0.00 0.00 +0.049 C ATOM 28 C LIG 1 -3.816 3.297 1.599 0.00 0.00 +0.174 C ATOM 29 O LIG 1 -4.101 4.295 0.579 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -4.255 3.230 -0.402 0.00 0.00 +0.174 C BRANCH 27 31 ATOM 31 C LIG 1 -5.993 2.098 1.130 0.00 0.00 +0.092 C BRANCH 31 32 ATOM 32 C LIG 1 -6.886 1.636 0.027 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -7.856 2.397 -0.579 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -8.214 3.761 -0.297 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -8.433 1.600 -1.518 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -7.866 0.418 -1.497 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -6.898 0.439 -0.523 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 5 27 BRANCH 3 38 ATOM 38 N LIG 1 -4.179 -2.854 1.282 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.657 -2.726 2.172 0.00 0.00 +0.147 HD BRANCH 38 40 ATOM 40 C LIG 1 -3.335 -4.049 1.245 0.00 0.00 +0.117 C BRANCH 40 41 ATOM 41 C LIG 1 -4.166 -5.311 1.475 0.00 0.00 +0.137 C BRANCH 41 42 ATOM 42 C LIG 1 -4.584 -5.420 2.877 0.00 0.00 +0.064 C ATOM 43 N LIG 1 -4.902 -5.494 3.990 0.00 0.00 -0.197 NA ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 3 38 TORSDOF 11