REMARK Name = BDB004338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.079 1.162 0.076 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.120 0.699 1.158 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.239 0.798 0.456 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.366 1.110 1.446 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.733 1.142 0.763 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.957 -0.127 0.042 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.944 -0.383 -0.992 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.567 -0.479 -0.336 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -1.107 1.893 -0.478 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.275 2.276 -0.570 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.304 -0.271 -0.349 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -6.267 -0.547 0.632 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.621 -0.693 0.311 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -8.060 -0.563 -1.013 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -7.104 -0.287 -2.000 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.748 -0.150 -1.671 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.532 -0.683 -1.395 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -10.332 0.629 -1.178 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -11.802 0.354 -1.520 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -12.402 -0.710 -0.779 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -11.650 -1.843 -0.642 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -12.346 -2.967 -0.195 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -11.679 -4.173 -0.022 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.322 -4.276 -0.296 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.625 -3.148 -0.737 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -10.272 -1.907 -0.885 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -10.143 1.343 0.160 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -10.776 0.940 1.345 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -10.556 1.621 2.546 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.697 2.715 2.584 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.056 3.130 1.421 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.276 2.450 0.221 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -12.399 -5.245 0.417 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.793 -5.995 0.536 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 2.450 1.600 0.601 0.00 0.00 +0.090 C BRANCH 35 46 ATOM 36 N LIG 1 11.318 -1.605 0.353 0.00 0.00 -0.281 N ATOM 37 C LIG 1 10.378 -2.328 1.070 0.00 0.00 +0.248 C ATOM 38 O LIG 1 10.562 -3.288 1.790 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 9.076 -1.702 0.817 0.00 0.00 +0.045 A ATOM 40 C LIG 1 7.825 -2.045 1.316 0.00 0.00 +0.014 A ATOM 41 C LIG 1 6.727 -1.273 0.924 0.00 0.00 +0.008 A ATOM 42 C LIG 1 6.931 -0.198 0.053 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.952 0.806 -0.474 0.00 0.00 +0.036 C ATOM 44 C LIG 1 5.579 1.826 0.620 0.00 0.00 +0.030 C ATOM 45 C LIG 1 4.511 2.820 0.147 0.00 0.00 +0.085 C ATOM 46 N LIG 1 3.318 2.186 -0.435 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 3.695 1.263 -1.514 0.00 0.00 +0.085 C ATOM 48 C LIG 1 4.684 0.183 -1.074 0.00 0.00 +0.030 C ATOM 49 C LIG 1 6.852 1.433 -1.573 0.00 0.00 +0.240 C ATOM 50 O LIG 1 8.243 1.209 -1.238 0.00 0.00 -0.490 OA ATOM 51 C LIG 1 8.201 0.116 -0.422 0.00 0.00 +0.130 A ATOM 52 C LIG 1 9.283 -0.631 -0.049 0.00 0.00 +0.024 A ATOM 53 C LIG 1 10.714 -0.529 -0.431 0.00 0.00 +0.148 C BRANCH 36 60 ATOM 54 O LIG 1 14.983 1.483 0.709 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 14.384 0.414 0.631 0.00 0.00 +0.219 C ATOM 56 N LIG 1 14.289 -0.253 -0.565 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.735 0.197 -1.353 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.488 -1.328 -0.868 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.304 -1.649 -2.041 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 12.732 -1.975 0.300 0.00 0.00 +0.163 C ATOM 61 C LIG 1 13.459 -1.686 1.617 0.00 0.00 +0.041 C ATOM 62 C LIG 1 13.655 -0.191 1.806 0.00 0.00 +0.098 C ENDBRANCH 36 60 ENDBRANCH 35 46 ENDBRANCH 1 35 TORSDOF 7