REMARK Name = BDB011408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.032 -0.619 -1.031 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.202 0.367 -0.474 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.068 0.100 -0.894 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.428 0.682 -0.738 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.198 -0.236 -1.641 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -1.378 -1.211 -2.255 0.00 0.00 +0.255 C ATOM 7 O LIG 1 -1.647 -2.061 -3.086 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.057 -0.970 -1.740 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.248 -1.444 -1.836 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.525 -0.023 -2.031 0.00 0.00 +0.163 A ATOM 11 N LIG 1 -4.423 -0.935 -2.559 0.00 0.00 -0.250 N ATOM 12 C LIG 1 -4.338 -2.377 -2.624 0.00 0.00 +0.174 C ATOM 13 N LIG 1 -5.625 -0.386 -2.880 0.00 0.00 -0.172 NA ATOM 14 C LIG 1 -5.525 0.888 -2.489 0.00 0.00 +0.097 A ATOM 15 C LIG 1 -6.659 1.822 -2.659 0.00 0.00 +0.070 C ATOM 16 C LIG 1 -4.261 1.138 -1.944 0.00 0.00 +0.186 A ATOM 17 F LIG 1 -3.829 2.317 -1.485 0.00 0.00 -0.200 F ENDBRANCH 5 10 BRANCH 1 21 ATOM 18 C LIG 1 6.166 -0.844 -0.513 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.410 -1.254 0.517 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 4.076 -1.185 0.333 0.00 0.00 +0.230 A ATOM 21 C LIG 1 3.477 -0.709 -0.823 0.00 0.00 +0.078 A ATOM 22 C LIG 1 4.363 -0.327 -1.809 0.00 0.00 +0.131 A ATOM 23 N LIG 1 5.704 -0.376 -1.680 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 7.999 -1.446 0.803 0.00 0.00 +0.280 C ATOM 25 O LIG 1 7.540 -0.874 -0.412 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.243 -1.602 1.356 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 3.936 -2.143 2.475 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -1.969 0.636 0.681 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -1.976 -0.553 1.432 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.488 -0.577 2.733 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.008 0.587 3.303 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -3.015 1.774 2.566 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.501 1.798 1.266 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -3.531 0.565 4.637 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -3.951 0.549 5.719 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 1.666 1.499 0.332 0.00 0.00 +0.081 C ATOM 37 C LIG 1 1.176 2.850 -0.193 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.364 1.331 1.819 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7