9275
  -OEChem-05122408343D

 56 55  0     1  0  0  0  0  0999 V2000
    3.1826    0.8080    0.6154 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    1.9494    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -0.5156    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.2398    2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    0.6116   -0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    1.9835   -0.2614 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2089   -2.5507   -0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5353    2.0749    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -2.0575    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    2.8915   -1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -3.7205   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    2.2292    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -1.3580   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6996   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -3.1425    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.8100    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -2.6474    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    4.3806   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -3.4231   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118    1.4635   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -3.7264    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    0.9556   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -2.9265    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    3.0835    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    1.3967    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -1.2318    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.6443   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    2.7361   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    2.5806   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -4.6015   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -4.0121   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    3.2651    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    1.5954    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -1.7188   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -0.7739   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    2.3547   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    0.6753   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -3.9848   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -3.5287    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    1.1446    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    2.8311    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -1.8149    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -2.2520   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    4.7586   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    4.6059   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    4.9383   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -2.5716   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -3.2104   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -4.2904   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109    2.1346   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    0.4354   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140    1.5569    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -4.5575    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -4.1206    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -3.3183    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.7696    2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 56  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9275

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
37
33
32
50
34
56
10
46
15
52
60
48
29
49
54
59
28
12
25
31
41
24
22
62
45
16
35
57
7
18
38
20
39
36
30
53
44
23
58
9
47
51
61
40
11
5
2
19
17
14
21
26
42
6
55
3
43
13
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
12 0.28
13 0.28
2 -0.55
3 -0.55
4 -0.77
5 -0.7
56 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 18 hydrophobe
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
1 4 acceptor
1 5 acceptor
5 6 8 10 14 16 hydrophobe
5 7 9 11 15 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000243B00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.7657

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18050844412582273611
12596599 1 16837414489618175147
12788726 201 16605208096368092372
13140716 1 18337379547999847568
13402501 40 18266180534797927051
13533116 47 17841986694651796769
17093844 170 18410290272718578985
19734167 9 18271514385953076985
20621476 7 17977676629802361035
21141583 151 17621327831585948295
21197605 99 18341049718404109687
21285901 2 18043523928769217301
22113638 7 17188414305536749571
23419403 2 17271485436755680462
238918 7 18272366490559072386
3052486 1 18261682574673424404
5282274 181 18337684082792698201

> <PUBCHEM_SHAPE_MULTIPOLES>
412.54
7.04
6.69
1.54
6.51
4.03
-0.47
-0.47
-0.32
0.15
0.15
-0.97
0.16
3.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.969

> <PUBCHEM_SHAPE_VOLUME>
265.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$