REMARK Name = BDB043774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.850 -2.067 0.154 0.00 0.00 +0.224 C ATOM 2 N LIG 1 -1.506 -2.811 -0.951 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -2.216 -2.989 -1.652 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.023 -1.689 0.978 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.140 -3.215 -1.306 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 0.704 -2.076 -1.968 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -0.091 -1.376 -2.941 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -0.294 -2.004 -3.654 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 1.337 -1.044 -1.026 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 2.305 -0.050 -1.721 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 2.830 0.911 -0.651 0.00 0.00 +0.216 C ATOM 12 N LIG 1 2.498 2.229 -0.865 0.00 0.00 -0.314 N ATOM 13 H LIG 1 2.001 2.505 -1.709 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.491 0.536 0.312 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 2.854 3.283 0.071 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 4.233 3.889 -0.245 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 4.618 5.015 0.627 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 6.002 5.441 0.352 0.00 0.00 +0.099 C ATOM 19 C LIG 1 6.470 6.592 1.281 0.00 0.00 +0.096 C ATOM 20 N LIG 1 5.383 7.268 2.016 0.00 0.00 -0.314 NA ATOM 21 H LIG 1 5.048 6.585 2.701 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 4.263 7.489 1.087 0.00 0.00 +0.096 C ATOM 23 C LIG 1 3.702 6.167 0.498 0.00 0.00 +0.099 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 3.471 -0.693 -2.521 0.00 0.00 -0.005 C ATOM 25 C LIG 1 4.412 0.366 -3.112 0.00 0.00 +0.008 C ATOM 26 C LIG 1 4.290 -1.726 -1.738 0.00 0.00 +0.008 C ENDBRANCH 10 24 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 0.621 -3.949 -0.182 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 -0.097 -5.178 0.415 0.00 0.00 -0.009 C ATOM 29 C LIG 1 0.659 -5.640 1.680 0.00 0.00 +0.003 C ATOM 30 C LIG 1 0.332 -7.070 2.120 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -0.981 -7.569 1.536 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -0.933 -7.561 0.011 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -0.230 -6.333 -0.583 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -3.345 -1.720 0.249 0.00 0.00 +0.147 C BRANCH 34 38 ATOM 35 C LIG 1 -3.102 2.724 2.319 0.00 0.00 +0.086 A ATOM 36 C LIG 1 -3.425 1.331 2.213 0.00 0.00 +0.183 A ATOM 37 N LIG 1 -3.107 0.670 1.064 0.00 0.00 -0.282 N ATOM 38 C LIG 1 -3.518 -0.628 1.265 0.00 0.00 +0.150 A ATOM 39 N LIG 1 -4.064 -0.718 2.468 0.00 0.00 -0.133 NA ATOM 40 C LIG 1 -2.500 1.336 0.017 0.00 0.00 +0.123 A ATOM 41 C LIG 1 -2.207 2.645 0.170 0.00 0.00 +0.089 A ATOM 42 N LIG 1 -3.996 0.521 3.072 0.00 0.00 -0.128 NA ATOM 43 N LIG 1 -2.528 3.355 1.326 0.00 0.00 -0.246 NA BRANCH 41 44 ATOM 44 C LIG 1 -1.499 3.382 -0.901 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -0.549 2.789 -1.730 0.00 0.00 +0.120 A ATOM 46 N LIG 1 0.184 3.441 -2.671 0.00 0.00 -0.263 NA ATOM 47 C LIG 1 -0.071 4.763 -2.817 0.00 0.00 +0.111 A ATOM 48 C LIG 1 -0.998 5.455 -2.055 0.00 0.00 +0.020 A ATOM 49 C LIG 1 -1.716 4.755 -1.088 0.00 0.00 +0.013 A ENDBRANCH 41 44 BRANCH 35 50 ATOM 50 C LIG 1 -3.433 3.470 3.590 0.00 0.00 +0.059 C BRANCH 50 52 ATOM 51 C LIG 1 -5.249 4.612 4.906 0.00 0.00 +0.004 C ATOM 52 C LIG 1 -4.925 3.782 3.674 0.00 0.00 +0.003 C ENDBRANCH 50 52 ENDBRANCH 35 50 ENDBRANCH 34 38 BRANCH 34 53 ATOM 53 C LIG 1 -4.195 -2.954 0.608 0.00 0.00 +0.057 C BRANCH 53 54 ATOM 54 C LIG 1 -4.531 -3.829 -0.576 0.00 0.00 -0.028 A ATOM 55 C LIG 1 -5.323 -3.360 -1.620 0.00 0.00 +0.114 A ATOM 56 N LIG 1 -5.623 -4.077 -2.725 0.00 0.00 -0.263 NA ATOM 57 C LIG 1 -5.156 -5.343 -2.776 0.00 0.00 +0.111 A ATOM 58 C LIG 1 -4.385 -5.913 -1.779 0.00 0.00 +0.020 A ATOM 59 C LIG 1 -4.067 -5.143 -0.664 0.00 0.00 +0.006 A ENDBRANCH 53 54 ENDBRANCH 34 53 ENDBRANCH 1 34 TORSDOF 19