REMARK Name = BDB063074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.468 -2.568 -1.877 0.00 0.00 +0.182 A ATOM 2 C LIG 1 -0.558 -2.210 -0.999 0.00 0.00 +0.193 A ATOM 3 O LIG 1 -1.790 -2.741 -0.832 0.00 0.00 -0.434 OA ATOM 4 C LIG 1 -2.616 -2.161 0.125 0.00 0.00 +0.212 A ATOM 5 C LIG 1 -2.279 -1.078 0.849 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -0.957 -0.354 0.677 0.00 0.00 +0.119 C ATOM 7 C LIG 1 -3.216 -0.638 1.903 0.00 0.00 +0.262 A ATOM 8 O LIG 1 -2.898 0.199 2.740 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -4.439 -1.250 1.912 0.00 0.00 -0.275 N ATOM 10 H LIG 1 -5.088 -0.976 2.634 0.00 0.00 +0.173 HD ATOM 11 C LIG 1 -4.758 -2.368 1.196 0.00 0.00 +0.329 A ATOM 12 O LIG 1 -5.815 -2.968 1.355 0.00 0.00 -0.247 OA ATOM 13 N LIG 1 -3.812 -2.787 0.306 0.00 0.00 -0.278 N ATOM 14 H LIG 1 -4.031 -3.610 -0.240 0.00 0.00 +0.173 HD ATOM 15 C LIG 1 -0.105 -1.116 -0.299 0.00 0.00 +0.102 A ATOM 16 N LIG 1 1.152 -0.847 -0.803 0.00 0.00 -0.228 N ATOM 17 N LIG 1 1.506 -1.749 -1.756 0.00 0.00 -0.147 NA ENDROOT BRANCH 16 18 ATOM 18 C LIG 1 2.100 0.141 -0.431 0.00 0.00 +0.098 A ATOM 19 C LIG 1 2.991 0.688 -1.374 0.00 0.00 +0.152 A ATOM 20 C LIG 1 3.981 1.613 -0.997 0.00 0.00 +0.037 A ATOM 21 C LIG 1 4.086 2.007 0.337 0.00 0.00 +0.035 A ATOM 22 C LIG 1 3.202 1.472 1.283 0.00 0.00 +0.128 A ATOM 23 C LIG 1 2.220 0.535 0.911 0.00 0.00 +0.062 A BRANCH 19 24 ATOM 24 N LIG 1 2.843 0.452 -2.805 0.00 0.00 +0.059 N ATOM 25 O LIG 1 3.830 0.005 -3.405 0.00 0.00 -0.126 OA ATOM 26 O LIG 1 1.777 0.815 -3.322 0.00 0.00 -0.126 OA ENDBRANCH 19 24 BRANCH 22 27 ATOM 27 N LIG 1 3.305 1.889 2.689 0.00 0.00 +0.056 N ATOM 28 O LIG 1 2.411 1.515 3.461 0.00 0.00 -0.126 OA ATOM 29 O LIG 1 4.272 2.591 3.012 0.00 0.00 -0.126 OA ENDBRANCH 22 27 ENDBRANCH 16 18 BRANCH 6 30 ATOM 30 C LIG 1 -1.101 1.109 0.285 0.00 0.00 +0.003 A ATOM 31 S LIG 1 -1.634 1.571 -1.284 0.00 0.00 -0.101 S ATOM 32 C LIG 1 -1.503 3.233 -0.913 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -1.093 3.443 0.384 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -0.872 2.220 1.077 0.00 0.00 +0.012 A ENDBRANCH 6 30 BRANCH 1 35 ATOM 35 N LIG 1 0.423 -3.587 -2.746 0.00 0.00 -0.339 N ATOM 36 H LIG 1 -0.476 -3.942 -3.053 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 1.115 -3.568 -3.490 0.00 0.00 +0.144 HD ENDBRANCH 1 35 TORSDOF 5