3121
  -OEChem-04262421533D

 26 25  0     0  0  0  0  0  0999 V2000
    0.0361   -2.0835    0.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -1.6209   -1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.2266    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    0.9645   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.9120   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    0.3510    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.3283    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.2331   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    1.0594   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    1.0956   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.2489    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    2.0088    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    0.9869   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.8661   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    1.9763    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -0.7010    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.3685    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -0.7237    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    0.3657    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    1.0230   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    0.5815    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    2.1093    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    2.1471    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    0.6655    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    1.0526   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -3.0220    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3121

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
26 0.5
3 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00000C3100000001

> <PUBCHEM_MMFF94_ENERGY>
4.2122

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187085027039450149
10922049 32 18411426110994959046
12138202 97 17988647457818087428
14325111 11 18410575088968888112
14993402 34 18334294300970710804
15775835 57 18412260640283693185
170605 34 18341614772273879357
21524375 3 18412543206219039792
23235685 24 18412541011501359496
23402539 116 17988635303129730908
366044 4 18272369784650814540
528862 383 17969210166708419594
81539 233 18261952947033080927

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.46
1.74
0.84
0.08
1.03
-0.09
-3.63
0.03
-0.02
-0.03
0
0.31
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.683

> <PUBCHEM_SHAPE_VOLUME>
124.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$