5958
  -OEChem-06042102323D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.7153    0.2170   -0.0265 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.9999    0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -2.5940   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -1.7409    0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.9980   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    2.7833    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    0.3453   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    0.0851    1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -1.2773   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    1.3033   -0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -1.3187    0.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6042   -0.8955   -0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1619   -0.3010   -0.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8637    0.5621    0.2082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7384    1.4736   -0.2813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2541   -0.6402    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -1.4254    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.0556   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -0.2615   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    0.6444    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.5596   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.6335    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.6254   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -2.5076   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -2.6586    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    0.9259   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    2.7018    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    0.0635    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -1.5710   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5958

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
29
57
24
13
38
10
54
55
47
19
50
49
9
53
40
31
48
27
5
56
44
11
20
21
51
16
8
39
52
6
41
17
18
28
32
30
2
42
45
1
26
36
7
34
15
14
43
46
23
22
25
33
37
35
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.55
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 2 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000174600000003

> <PUBCHEM_MMFF94_ENERGY>
1.0801

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.145

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411419488282080106
10608611 8 18335136505729629309
10980938 120 18411418414587689950
11471102 20 18410570665152384941
11615757 297 18272655657921962713
12346645 6 18411699881079863742
12654215 9 18334852767072934708
13922767 16 18410007723783616848
14251717 144 18411415111578653751
14325111 11 18410572916084396173
14415576 193 18408886226392300229
15219456 202 18259707791707875763
15442244 35 18268148647779459233
15501101 241 18259984859879336004
17834072 33 18342450461768071815
18186145 218 18273223014269242957
200 152 18201430394587181423
20279233 1 17822015302766905363
20606313 2 18410572868760628124
20645477 56 18187363208678208165
20645477 70 18337667521188061519
20871998 22 18054511305483916790
21524375 3 18197780114044474350
21639500 275 18340196483699182981
21730867 7 18407477769034498317
221490 88 18336551611253914355
22854114 111 18410574006700264109
23402655 69 18412823569157852197
25 1 18408321103259234526
3060560 45 18201442471713614278
4990 188 17988373632331066366
5104073 3 18409446981881210459

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
8.04
2.18
0.79
7.19
0.13
-0.18
1.06
-0.02
-1.71
0.08
0.54
-0.01
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.167

> <PUBCHEM_SHAPE_VOLUME>
169.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
