14604
  -OEChem-10091911483D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.7459    0.5052   -1.0956 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    1.9240   -1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.2472   -2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598   -1.2457   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    0.6959    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.2797    0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -1.7158    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    0.4719    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.3246   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -2.3911    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    1.2726    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.3027    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524   -0.7897   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    1.1614    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -0.9309   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.0447    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -0.1030    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -2.2119   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -1.8267    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -0.1804    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    1.1499    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -2.0467    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   -2.2196    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -3.4721    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    1.9955    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    0.6133    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    1.8253    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.1795    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.5612   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.9325    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.8163   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -1.3361    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14604

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
14
20
22
16
23
9
13
3
21
2
15
11
26
7
18
5
19
12
17
24
10
4
6
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.45
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.63
2 -0.65
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.5
4 -0.65
5 -0.57
6 -0.85
7 0.36
8 0.36
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 17 anion
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000390C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.1833

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.523

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 17822009856273841275
12251169 10 18412273834802891921
12491281 212 12823303389757789023
12500047 106 17604692370764801044
12507560 40 17560255660163311723
12633257 1 18340223933125419969
13214271 11 18131072636218481161
13296908 3 18187076240015981740
13675066 3 17703796920401883922
13705890 14 13406797752752142394
14123260 362 14261354656310634098
14178342 30 18338532884210433435
14289901 80 17821725048819123256
15309172 13 17846773010115460286
15534591 1 11599463377128793459
15653759 3 18040712563208810564
16752209 62 16081633574228829251
16945 1 18261394420806375348
18186145 218 17418367005056977124
200 152 17703210919517318991
20112054 13 17775568632563112768
20281475 54 18260835907939311778
20361792 2 16516257369704530367
20671657 53 15430592977946003399
21501502 16 18190193453779937725
23402539 116 14273726319019564102
23419403 2 17906714141019097925
27216 239 17775566438098529841
3286 77 18267027335018962763
4028521 119 11671785918855979035
5104073 3 18342730819958418418
568465 68 18130515226688657722
633830 44 17632579344963844452

> <PUBCHEM_SHAPE_MULTIPOLES>
325.24
7.99
1.84
1.54
5.37
0.5
0.47
1.03
-3.91
-1.64
-0.35
-1.18
-0.14
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.688

> <PUBCHEM_SHAPE_VOLUME>
191.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$