REMARK Name = BDB053091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.720 0.029 3.476 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.020 0.313 2.332 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.566 -0.255 1.158 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -1.161 0.355 -0.025 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -2.090 1.389 0.575 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -2.949 2.288 -0.039 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -3.697 3.146 0.774 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.582 3.098 2.176 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -2.715 2.192 2.788 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.986 1.355 1.965 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.108 1.017 -0.931 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.037 0.645 -2.282 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.015 1.233 -3.091 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.861 2.203 -2.564 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.078 2.907 -3.555 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.733 2.600 -1.237 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.755 2.014 -0.428 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 0.363 -1.370 1.107 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 1.804 -0.940 0.978 0.00 0.00 -0.030 A ATOM 20 C LIG 1 2.455 -0.297 2.038 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.778 0.139 1.910 0.00 0.00 +0.026 A ATOM 22 C LIG 1 4.476 -0.063 0.711 0.00 0.00 +0.049 A ATOM 23 C LIG 1 3.834 -0.721 -0.347 0.00 0.00 +0.026 A ATOM 24 C LIG 1 2.513 -1.159 -0.209 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 5.814 0.395 0.570 0.00 0.00 -0.288 N ATOM 26 C LIG 1 6.595 1.034 1.503 0.00 0.00 +0.229 A ATOM 27 N LIG 1 7.781 1.305 1.007 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.803 0.845 -0.283 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 6.630 0.308 -0.531 0.00 0.00 +0.229 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 30 ATOM 30 O LIG 1 -1.875 -0.635 -0.774 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.943 -1.310 -0.115 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -3.454 -2.393 -1.042 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -2.658 -3.682 -1.130 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -3.978 -3.671 -0.410 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -4.120 -1.853 -2.290 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -4.662 -2.901 -3.086 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -5.052 -2.483 -3.872 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 9