REMARK Name = BDB048731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.643 -0.076 -1.687 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.440 0.604 -1.933 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.219 -0.074 -1.915 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.168 -1.442 -1.645 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -2.353 -2.129 -1.399 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.580 -1.451 -1.415 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -5.868 0.152 1.960 0.00 0.00 +0.059 C ATOM 8 C LIG 1 -6.016 0.184 0.458 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.275 1.261 -0.296 0.00 0.00 +0.164 C ATOM 10 C LIG 1 -4.947 0.714 -1.681 0.00 0.00 +0.124 C ATOM 11 N LIG 1 -6.056 -0.033 -2.218 0.00 0.00 -0.290 N ATOM 12 H LIG 1 -6.138 -0.192 -3.213 0.00 0.00 +0.151 HD ATOM 13 C LIG 1 -6.920 -0.756 -1.453 0.00 0.00 +0.324 C ATOM 14 O LIG 1 -7.781 -1.430 -2.006 0.00 0.00 -0.251 OA ATOM 15 N LIG 1 -6.760 -0.718 -0.099 0.00 0.00 -0.172 NA BRANCH 9 16 ATOM 16 C LIG 1 -6.025 2.559 -0.421 0.00 0.00 +0.315 C ATOM 17 O LIG 1 -5.751 3.466 -1.192 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -7.032 2.713 0.456 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 -7.415 3.594 0.251 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 9 16 ENDBRANCH 1 10 BRANCH 4 20 ATOM 20 O LIG 1 0.087 -1.980 -1.661 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 0.223 -3.339 -1.240 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 1.707 -3.711 -1.200 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 2.320 -3.279 0.020 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 2.898 -2.045 0.089 0.00 0.00 +0.121 A ATOM 25 C LIG 1 2.994 -1.109 -0.940 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.614 0.126 -0.715 0.00 0.00 +0.015 A ATOM 27 C LIG 1 4.158 0.426 0.537 0.00 0.00 +0.022 A ATOM 28 C LIG 1 4.050 -0.500 1.577 0.00 0.00 +0.015 A ATOM 29 C LIG 1 3.428 -1.730 1.345 0.00 0.00 +0.046 A BRANCH 27 30 ATOM 30 C LIG 1 4.793 1.753 0.734 0.00 0.00 +0.193 C ATOM 31 O LIG 1 4.333 2.731 0.148 0.00 0.00 -0.287 OA BRANCH 30 32 ATOM 32 C LIG 1 5.972 1.930 1.619 0.00 0.00 +0.022 A ATOM 33 C LIG 1 6.961 0.945 1.736 0.00 0.00 +0.013 A ATOM 34 C LIG 1 8.064 1.159 2.568 0.00 0.00 +0.021 A ATOM 35 C LIG 1 8.184 2.360 3.268 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 9.543 2.619 4.290 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 7.215 3.353 3.140 0.00 0.00 +0.021 A ATOM 38 C LIG 1 6.111 3.141 2.310 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 10