REMARK Name = BDB051048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.679 1.323 0.012 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.196 2.532 0.681 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.843 2.255 1.420 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.713 3.104 0.016 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.458 0.201 1.068 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -2.658 0.040 1.843 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -3.400 0.054 1.210 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.011 -1.162 0.504 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 -2.073 -2.214 0.129 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -2.568 -3.023 1.329 0.00 0.00 +0.017 C BRANCH 9 13 ATOM 11 N LIG 1 -4.348 -1.281 -0.142 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -4.580 -1.784 0.706 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -3.165 -1.633 -0.763 0.00 0.00 +0.216 C ATOM 14 O LIG 1 -2.951 -1.404 -1.952 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -5.472 -0.844 -0.951 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -6.621 -0.292 -0.110 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 -5.918 2.161 -0.198 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -6.294 0.978 0.680 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 -0.506 1.685 -0.932 0.00 0.00 +0.027 C BRANCH 19 20 ATOM 20 C LIG 1 0.885 2.171 -0.399 0.00 0.00 -0.033 C ATOM 21 C LIG 1 1.601 2.886 -1.570 0.00 0.00 +0.011 C ATOM 22 C LIG 1 0.741 3.212 0.731 0.00 0.00 +0.011 C BRANCH 20 23 ATOM 23 C LIG 1 1.795 1.022 0.133 0.00 0.00 +0.007 C BRANCH 23 24 ATOM 24 C LIG 1 2.249 -0.047 -0.879 0.00 0.00 +0.005 C BRANCH 24 25 ATOM 25 C LIG 1 3.668 0.148 -1.439 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 4.775 -0.117 -0.436 0.00 0.00 -0.040 A ATOM 27 C LIG 1 5.181 -1.432 -0.065 0.00 0.00 -0.015 A ATOM 28 C LIG 1 6.215 -1.581 0.896 0.00 0.00 -0.018 A ATOM 29 C LIG 1 6.635 -2.864 1.286 0.00 0.00 +0.008 A ATOM 30 C LIG 1 6.056 -4.007 0.741 0.00 0.00 +0.001 A ATOM 31 C LIG 1 5.048 -3.883 -0.204 0.00 0.00 +0.001 A ATOM 32 C LIG 1 6.820 -0.447 1.456 0.00 0.00 +0.008 A ATOM 33 C LIG 1 6.425 0.833 1.081 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.618 -2.614 -0.601 0.00 0.00 +0.009 A ATOM 35 C LIG 1 5.412 0.996 0.143 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 15