REMARK Name = BDB011412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.084 -1.187 0.118 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.151 -0.541 -0.710 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.089 -0.859 -0.237 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.510 -0.589 -0.586 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.182 -1.423 0.452 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.270 -2.126 1.274 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.479 -2.986 2.113 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.030 -1.721 0.816 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.383 -1.936 1.061 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.560 -1.521 0.589 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.166 -1.593 1.986 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.501 -1.318 2.983 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.534 -1.887 2.046 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.158 -2.012 3.353 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.338 -1.877 0.919 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.823 -1.657 -0.295 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.824 -1.614 -1.694 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.401 -1.491 -0.461 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 6.227 -1.040 -0.358 0.00 0.00 +0.321 A ATOM 20 N LIG 1 5.646 0.050 0.164 0.00 0.00 -0.159 NA ATOM 21 C LIG 1 4.308 -0.014 0.323 0.00 0.00 +0.230 A ATOM 22 C LIG 1 3.536 -1.109 -0.037 0.00 0.00 +0.078 A ATOM 23 C LIG 1 4.255 -2.167 -0.553 0.00 0.00 +0.131 A ATOM 24 N LIG 1 5.591 -2.158 -0.733 0.00 0.00 -0.202 NA BRANCH 19 26 ATOM 25 C LIG 1 8.244 0.104 -0.085 0.00 0.00 +0.280 C ATOM 26 O LIG 1 7.589 -1.062 -0.562 0.00 0.00 -0.466 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 3.651 1.078 0.862 0.00 0.00 -0.479 OA ATOM 28 C LIG 1 4.525 2.108 1.309 0.00 0.00 +0.279 C ENDBRANCH 21 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -1.923 0.869 -0.485 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.557 1.496 -1.571 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.964 2.831 -1.485 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -2.748 3.559 -0.311 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.127 2.944 0.778 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -1.720 1.610 0.693 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.165 4.928 -0.226 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -3.502 6.037 -0.168 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.490 0.244 -1.899 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.340 1.748 -1.680 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.751 -0.221 -3.155 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7