36
  -OEChem-04182423123D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.6959    0.7864   -1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -2.1691    0.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.8077   -1.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    0.6695    1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528    0.0272   -0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.0976    0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9281    0.5839   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    0.8925   -0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1552    2.0616    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.2456    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -1.3759   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.4794    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    0.1720    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    0.4543   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    1.9569   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    2.2645    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    2.7080   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    2.3565   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -0.1847    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -1.3001    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.1139    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    1.3844   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -3.1096    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    0.3996    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
30
11
50
44
36
22
49
53
39
55
59
41
51
43
20
48
27
35
29
4
58
17
33
16
34
54
57
52
8
10
18
60
47
13
56
31
14
26
24
12
23
32
7
19
15
45
42
37
40
38
3
28
9
21
25
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
11 0.66
12 0.66
2 -0.65
22 0.4
23 0.5
24 0.5
3 -0.57
4 -0.65
5 -0.57
6 0.06
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 11 anion
3 4 5 12 anion
3 7 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000002400000001

> <PUBCHEM_MMFF94_ENERGY>
16.2055

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.799

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113622304554513925
12423570 1 13140256952749794660
13024252 1 14347167192494208204
13380535 21 18191036805538009788
137420 1 15904392166449961794
15775835 57 18336261331657297036
16945 1 18411145709770589442
17834069 17 18264786508683324904
18175812 5 17894912944651665541
20653085 51 15984560990999780536
21028194 46 18342737437870031032
21061003 4 18120378653209527650
21922407 69 17845374349804842435
23235685 24 18343298171942093912
23419403 2 13565648582346274404
430814 3 17846500305134978457
5084963 1 18411688894416422408
528862 383 18269265772978542694

> <PUBCHEM_SHAPE_MULTIPOLES>
217.61
3.58
1.9
1.2
0.15
0.64
0.11
-1.18
-0.73
0.67
-0.02
-0.49
0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.988

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$