REMARK Name = BDB038689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.689 -0.756 -0.454 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -0.440 -0.176 -0.690 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.690 -0.710 -0.088 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.615 -1.790 0.723 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.584 -2.381 0.968 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.741 -1.879 0.378 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.969 -0.157 -0.277 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.308 0.979 -1.000 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.611 1.761 -1.620 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.767 1.123 -0.891 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.252 0.085 -0.104 0.00 0.00 -0.016 A ATOM 12 C LIG 1 5.606 -0.015 0.160 0.00 0.00 +0.026 A ATOM 13 C LIG 1 6.464 0.954 -0.384 0.00 0.00 +0.047 A ATOM 14 C LIG 1 5.974 2.017 -1.186 0.00 0.00 -0.003 A ATOM 15 CL LIG 1 8.152 0.797 -0.036 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 4.591 2.091 -1.438 0.00 0.00 +0.020 A ATOM 17 C LIG 1 3.126 -0.788 0.337 0.00 0.00 +0.151 C BRANCH 14 18 ATOM 18 C LIG 1 6.924 3.043 -1.758 0.00 0.00 +0.192 C BRANCH 18 19 ATOM 19 O LIG 1 6.241 4.040 -2.509 0.00 0.00 -0.390 OA ATOM 20 H LIG 1 6.919 4.650 -2.845 0.00 0.00 +0.210 HD ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 C LIG 1 -4.016 0.249 -0.285 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -2.914 -0.193 -1.056 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -3.009 -0.108 -2.460 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -4.161 0.380 -3.083 0.00 0.00 +0.019 A ATOM 25 C LIG 1 -5.252 0.790 -2.316 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -5.179 0.721 -0.923 0.00 0.00 +0.031 A BRANCH 21 29 ATOM 27 C LIG 1 -2.303 2.027 1.653 0.00 0.00 +0.152 C ATOM 28 N LIG 1 -3.237 0.992 2.006 0.00 0.00 -0.317 N ATOM 29 C LIG 1 -4.013 0.221 1.176 0.00 0.00 +0.164 A ATOM 30 N LIG 1 -4.772 -0.555 1.928 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 -4.464 -0.320 3.247 0.00 0.00 -0.138 NA ATOM 32 C LIG 1 -3.542 0.611 3.277 0.00 0.00 +0.225 A ENDBRANCH 21 29 BRANCH 25 33 ATOM 33 C LIG 1 -6.438 1.281 -2.953 0.00 0.00 +0.099 C ATOM 34 N LIG 1 -7.393 1.686 -3.474 0.00 0.00 -0.191 NA ENDBRANCH 25 33 ENDBRANCH 1 22 BRANCH 5 35 ATOM 35 C LIG 1 -0.579 -3.570 1.909 0.00 0.00 +0.038 C ATOM 36 C LIG 1 -1.674 -3.763 2.931 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -1.555 -4.713 1.772 0.00 0.00 +0.010 C ENDBRANCH 5 35 TORSDOF 7