REMARK Name = BDB023018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.320 0.489 -1.321 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -2.392 1.041 -2.074 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -3.577 1.262 -1.413 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -4.413 1.814 -2.341 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -3.798 1.904 -3.498 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -3.776 0.960 -0.060 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.782 0.467 0.630 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -2.522 1.415 -3.330 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -1.579 0.255 -0.015 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 2.568 -0.221 -2.916 0.00 0.00 +0.043 A ATOM 11 N LIG 1 1.908 0.921 -3.232 0.00 0.00 -0.259 NA ATOM 12 C LIG 1 0.669 1.105 -2.710 0.00 0.00 +0.119 A ATOM 13 C LIG 1 0.029 0.209 -1.859 0.00 0.00 +0.005 A ATOM 14 C LIG 1 0.720 -0.971 -1.571 0.00 0.00 +0.012 A ATOM 15 C LIG 1 1.992 -1.192 -2.103 0.00 0.00 +0.024 A BRANCH 10 16 ATOM 16 C LIG 1 3.923 -0.383 -3.561 0.00 0.00 +0.071 C BRANCH 16 17 ATOM 17 C LIG 1 4.927 -1.353 -2.907 0.00 0.00 +0.090 C BRANCH 17 21 ATOM 18 C LIG 1 6.101 -0.545 1.101 0.00 0.00 -0.006 C ATOM 19 C LIG 1 6.133 -2.006 0.610 0.00 0.00 +0.019 C ATOM 20 C LIG 1 6.092 -2.129 -0.920 0.00 0.00 +0.084 C ATOM 21 N LIG 1 5.236 -1.090 -1.492 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 5.792 0.257 -1.278 0.00 0.00 +0.084 C ATOM 23 C LIG 1 6.627 0.387 0.007 0.00 0.00 +0.019 C BRANCH 18 24 ATOM 24 C LIG 1 6.793 -0.354 2.460 0.00 0.00 +0.031 C BRANCH 24 25 ATOM 25 C LIG 1 8.313 -0.496 2.453 0.00 0.00 +0.156 C BRANCH 25 26 ATOM 26 O LIG 1 8.809 -0.349 3.779 0.00 0.00 -0.395 OA ATOM 27 H LIG 1 8.575 0.546 4.081 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 6 28 ATOM 28 N LIG 1 -5.010 1.192 0.505 0.00 0.00 -0.310 N ATOM 29 H LIG 1 -5.822 1.285 -0.093 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.315 0.772 1.859 0.00 0.00 +0.140 C BRANCH 30 31 ATOM 31 C LIG 1 -6.758 1.081 2.155 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -7.772 0.151 1.947 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -7.699 -1.266 1.518 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -9.180 -1.520 1.239 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -9.972 -0.560 1.975 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 -9.097 0.468 2.212 0.00 0.00 +0.124 A ATOM 37 C LIG 1 -9.477 1.706 2.686 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -8.481 2.663 2.881 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -7.136 2.356 2.614 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 6 28 TORSDOF 10