REMARK Name = BDB021546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.326 0.503 0.640 0.00 0.00 +0.123 A ATOM 2 C LIG 1 3.392 0.471 -0.397 0.00 0.00 +0.069 A ATOM 3 C LIG 1 1.989 0.340 -0.184 0.00 0.00 +0.045 A ATOM 4 N LIG 1 1.137 0.353 -1.290 0.00 0.00 -0.331 N ATOM 5 C LIG 1 -0.097 1.108 -1.115 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -1.147 0.182 -0.540 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -1.011 -0.125 0.877 0.00 0.00 -0.293 N ATOM 8 C LIG 1 0.140 -0.044 1.659 0.00 0.00 +0.249 C ATOM 9 O LIG 1 0.006 -0.182 2.884 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.631 0.224 -2.657 0.00 0.00 +0.129 C ATOM 11 C LIG 1 1.542 0.208 1.153 0.00 0.00 +0.058 A ATOM 12 C LIG 1 2.509 0.249 2.191 0.00 0.00 +0.018 A ATOM 13 C LIG 1 3.872 0.395 1.940 0.00 0.00 +0.046 A ENDROOT BRANCH 1 14 ATOM 14 O LIG 1 5.679 0.631 0.523 0.00 0.00 -0.489 OA BRANCH 14 21 ATOM 15 C LIG 1 7.149 -2.135 0.455 0.00 0.00 +0.024 C ATOM 16 C LIG 1 7.577 -1.440 -0.840 0.00 0.00 +0.054 C ATOM 17 N LIG 1 8.832 -0.693 -0.671 0.00 0.00 -0.313 NA ATOM 18 H LIG 1 9.208 -0.464 -1.591 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 8.648 0.548 0.086 0.00 0.00 +0.085 C ATOM 20 C LIG 1 7.630 1.471 -0.577 0.00 0.00 +0.059 C ATOM 21 C LIG 1 6.275 0.781 -0.769 0.00 0.00 +0.176 C ATOM 22 C LIG 1 6.474 -0.571 -1.466 0.00 0.00 +0.063 C ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 23 ATOM 23 C LIG 1 -2.251 -0.601 1.525 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -2.992 0.528 2.275 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 -2.407 0.764 3.565 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -1.457 0.513 3.499 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.479 0.179 2.502 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.266 0.015 1.264 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.532 -0.684 1.573 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -7.479 -0.774 0.394 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.369 0.114 -0.689 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.276 0.031 -1.754 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.303 -0.911 -1.732 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.428 -1.780 -0.650 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.239 1.110 -0.730 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -8.524 -1.710 0.410 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.575 1.313 0.639 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 7