REMARK Name = BDB023933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.040 -0.008 -0.317 0.00 0.00 -0.265 N ATOM 2 C LIG 1 1.998 -0.932 -0.123 0.00 0.00 +0.224 C ATOM 3 O LIG 1 2.103 -2.004 0.478 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.642 -0.558 -0.718 0.00 0.00 +0.132 C ATOM 5 C LIG 1 0.374 0.928 -0.738 0.00 0.00 -0.025 A ATOM 6 C LIG 1 1.474 1.763 -1.001 0.00 0.00 -0.025 A ATOM 7 C LIG 1 1.305 3.148 -1.098 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.042 3.709 -0.923 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -1.056 2.888 -0.667 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.903 1.496 -0.580 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.807 1.107 -1.240 0.00 0.00 +0.149 C ENDROOT BRANCH 10 12 ATOM 12 C LIG 1 -2.085 0.683 -0.330 0.00 0.00 +0.098 A ATOM 13 C LIG 1 -3.172 0.434 -1.201 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.432 0.902 -2.588 0.00 0.00 +0.146 C ATOM 15 N LIG 1 -4.784 0.496 -3.023 0.00 0.00 -0.297 N ATOM 16 C LIG 1 -5.283 -0.818 -2.558 0.00 0.00 +0.114 C ATOM 17 C LIG 1 -5.275 -0.960 -1.019 0.00 0.00 +0.074 C ATOM 18 C LIG 1 -5.280 1.152 -4.142 0.00 0.00 +0.213 C ATOM 19 O LIG 1 -4.676 2.075 -4.690 0.00 0.00 -0.276 OA ATOM 20 C LIG 1 -6.616 0.701 -4.675 0.00 0.00 +0.109 C ATOM 21 C LIG 1 -4.000 -0.414 -0.497 0.00 0.00 +0.046 A ATOM 22 N LIG 1 -3.425 -0.603 0.725 0.00 0.00 -0.264 N ATOM 23 N LIG 1 -2.253 0.049 0.840 0.00 0.00 -0.170 NA BRANCH 22 24 ATOM 24 C LIG 1 -3.924 -1.408 1.838 0.00 0.00 +0.112 C ATOM 25 C LIG 1 -4.110 -0.588 3.122 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -2.827 -0.475 3.933 0.00 0.00 +0.162 C ATOM 27 O LIG 1 -2.275 -1.770 4.165 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -1.860 -2.385 2.946 0.00 0.00 +0.162 C ATOM 29 C LIG 1 -3.070 -2.662 2.066 0.00 0.00 +0.055 C ENDBRANCH 22 24 ENDBRANCH 10 12 BRANCH 1 33 ATOM 30 C LIG 1 6.973 -0.564 1.088 0.00 0.00 +0.125 A ATOM 31 N LIG 1 6.535 0.704 0.866 0.00 0.00 -0.249 NA ATOM 32 C LIG 1 5.256 0.826 0.425 0.00 0.00 +0.135 A ATOM 33 C LIG 1 4.375 -0.232 0.171 0.00 0.00 +0.055 A ATOM 34 C LIG 1 4.880 -1.511 0.430 0.00 0.00 +0.027 A ATOM 35 C LIG 1 6.188 -1.687 0.891 0.00 0.00 +0.035 A BRANCH 30 39 ATOM 36 C LIG 1 10.367 0.565 2.307 0.00 0.00 +0.128 C ATOM 37 N LIG 1 9.057 0.487 1.721 0.00 0.00 -0.313 N ATOM 38 H LIG 1 8.501 1.328 1.585 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 8.384 -0.708 1.576 0.00 0.00 +0.262 C ATOM 40 O LIG 1 8.870 -1.806 1.823 0.00 0.00 -0.269 OA ENDBRANCH 30 39 ENDBRANCH 1 33 TORSDOF 4