REMARK Name = BDB021500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.503 -1.159 2.581 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.342 -1.508 1.409 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -2.411 -2.047 0.698 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -2.323 -2.505 -0.677 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -1.710 -1.438 -1.559 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -0.308 -1.614 -1.644 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 0.432 -1.413 -0.517 0.00 0.00 +0.136 A ATOM 8 C LIG 1 1.799 -1.277 -0.840 0.00 0.00 +0.092 A ATOM 9 C LIG 1 2.781 -1.056 0.125 0.00 0.00 +0.124 A ATOM 10 C LIG 1 2.393 -0.967 1.450 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.042 -1.114 1.787 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.032 -1.347 0.822 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -3.631 -2.390 1.442 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -4.485 -1.195 1.919 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -5.634 -1.711 2.612 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -6.171 -2.144 1.923 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.942 -0.251 0.779 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -5.948 -0.873 -0.117 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -7.329 -0.451 0.231 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -7.727 0.938 -0.227 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -7.037 1.588 -1.264 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.449 2.860 -1.685 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.553 3.474 -1.096 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.251 2.825 -0.081 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.822 0.948 -1.879 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.843 1.563 0.350 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.710 -0.544 -1.536 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 4.047 -0.939 -0.367 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 5.148 -0.795 0.542 0.00 0.00 +0.176 C ATOM 30 C LIG 1 6.393 -1.340 -0.163 0.00 0.00 +0.060 C ATOM 31 C LIG 1 6.824 -0.448 -1.329 0.00 0.00 +0.088 C ATOM 32 N LIG 1 7.023 0.967 -0.971 0.00 0.00 -0.299 NA ATOM 33 C LIG 1 5.825 1.496 -0.300 0.00 0.00 +0.088 C ATOM 34 C LIG 1 5.359 0.676 0.906 0.00 0.00 +0.060 C BRANCH 32 35 ATOM 35 C LIG 1 8.231 1.154 -0.154 0.00 0.00 +0.057 C ATOM 36 C LIG 1 9.501 0.951 -1.026 0.00 0.00 +0.019 C ATOM 37 C LIG 1 10.082 2.196 -0.324 0.00 0.00 +0.003 C ATOM 38 C LIG 1 8.624 2.657 -0.122 0.00 0.00 +0.019 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8