70081055
  -OEChem-05072415273D

 27 27  0     0  0  0  0  0  0999 V2000
   -1.9851    0.3097   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    0.0092    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516   -0.9961    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.1224    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.0597   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -0.2282    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    1.2404   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    0.1334   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -1.3351   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -1.1544   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.2623    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.4455    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -1.2420   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -0.6794   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967   -0.0562    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    2.2397   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -2.3447    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -2.0425   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    2.4047    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    2.1671   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097    3.1739   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -0.6651   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.4303   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -2.1964   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -1.4612   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -1.0965    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293   -0.6159    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  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 13  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70081055

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.14
12 0.42
13 0.06
14 0.34
15 0.66
16 0.15
17 0.15
18 0.15
2 -0.57
27 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.09
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042D5A1F00000001

> <PUBCHEM_MMFF94_ENERGY>
44.3451

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.51

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342731927390066967
11471102 20 18411415115915617780
12032990 46 18410294666665236550
12251169 10 18411980273793556383
12644460 14 18113899416171863440
13140716 1 18265043811942783282
13675066 3 18131628989128418609
13922767 16 18342453746621610833
14252887 29 18272375239296554542
14576447 43 7781504885660822201
16945 1 18337094710221505806
18186145 218 18113892784208997807
19026448 5 15697703883485741862
200 152 18201425996630282895
20645477 70 18409727387052504087
20871998 22 18341051796661469814
21267235 1 18410866464436053215
21501502 16 18122617520850505742
21637258 2 15574977461056498000
23402539 116 13254793499853567235
2748010 2 18191298489152225486
42 15 18334296474608855449
4463277 17 18410858746506182620
5104073 3 18336831982914296841
7364860 26 18270680991258556956

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
9.13
1.66
0.79
8.1
0.64
-0.08
-1.57
-1.67
-0.98
0.1
-0.36
-0.06
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.913

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$