75140
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.7466   -1.1561   -0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    1.2086   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.0534   -0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.0046    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    0.0262    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    0.0720    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.0819   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764   -0.0345   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.0524    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.1016   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -2.3497    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    2.3947    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.0188    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    0.0729    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    0.1398    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -0.1342   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.1079    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952   -0.1693   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -2.5716    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -3.1754    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -2.2967    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    2.5573   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    2.3924    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    3.2384   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -0.0081    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -0.8494    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    0.9657    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75140

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
7
2
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 0.28
12 0.28
13 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.56
3 -0.36
4 -0.14
5 0.7
6 -0.15
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001258400000003

>  <PUBCHEM_MMFF94_ENERGY>
50.7448

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18200306620219678021
12423570 1 15291769567720317121
124424 183 17917704648422409358
12500047 106 18337946792582408686
12716758 59 18269283369649276551
12932764 1 18410304596487005274
13380537 58 18266468615703260429
13839132 238 18126287445798301005
14289901 80 18336264634840348544
15775835 57 17822856360052670325
16945 1 18410303501043530277
17844478 74 17846785147307832136
18534176 82 18272369750412544837
19026448 4 18272370867457294278
19026448 5 18187085057615521380
20645477 56 18339366262131219601
20645477 70 16486416469460265060
20715346 28 17703793617593164820
21061003 4 16917078796806615754
23380061 127 18408035226178435304
23402539 116 18341039753800070757
23493267 7 18130227047610662170
23557571 272 18201170896304392892
23559900 14 18272088233145654650
2748010 2 15768060606208219136
305870 269 17903360303704557785
63268167 104 16298384690515330596
77492 1 17603588529852077838
81228 2 18340501023172356729

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.5
1.69
1.16
4.42
0.09
-0.13
-0.15
0.58
-2.48
0.22
0.45
-0.03
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.793

>  <PUBCHEM_SHAPE_VOLUME>
146.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
