13010829
  -OEChem-04252421363D

 29 29  0     0  0  0  0  0  0999 V2000
    3.9779    1.0337   -0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    0.1065    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    0.2811   -1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.2333    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -1.7157   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    0.0110    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.2907   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.9537   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    0.7731    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -2.0270    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.6405    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    1.3845   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.3137   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    1.7065    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    2.2967    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -2.6833   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    0.4004    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -1.3345   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    1.7289    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -3.0128    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -2.2798    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    2.1490   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    1.3573   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003    2.6792   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8761    0.9406   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    1.7194    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    2.1818    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691    2.9761   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    2.7512    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13010829

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.14
12 0.28
13 0.71
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
3 -0.57
4 0.03
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00C6878D00000001

> <PUBCHEM_MMFF94_ENERGY>
47.7672

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261948562346641261
10608611 8 18411138082030010546
11769659 78 11167680775744576948
12006461 19 9295293845665281548
122479 349 18334577974838528666
12363563 72 10447925109446592709
12532896 13 18260830410191730315
12654215 9 18272654541388831642
12730499 353 18340496594934870219
13464514 151 18413673508778337456
13764800 53 18114190735054938875
14123255 52 18335979796667186161
1420 369 9439400237870044517
14252887 29 9871450029032101847
15219456 202 18411143575536164970
15775835 57 18040712571524386738
1741750 31 18336262426694518746
17834072 32 18336828692315628760
18186145 218 18336826390302439399
20281475 54 9439410158869757074
20621476 66 18408606993995731404
20645477 56 18334579061496831581
20645477 70 17560816411120118134
20671657 1 18190454961622845275
20820808 20 18341048536480793666
21501502 16 18337660996958925178
22182937 141 18337397144522732417
22926399 65 18411138077824792080
23114952 82 18270134439326430262
23402539 116 18339914996227908556
23402655 69 18060136522766469357
23403322 49 10159712290868122289
23500284 214 18260550043231581747
23557571 272 18191884502853413334
23559900 14 18343021078365002498
25 1 18341611499197654450
276578 36 17385725751074659979
4047638 21 18335704910038204918
5104073 3 18261110776871245699
568465 68 12829472788519916740
633830 44 18270115691878455509
6442390 28 18261121768283867083
76465 3 9943533985510844012
7808743 9 18334294309481712261

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
8.3
2.29
0.88
5.55
0.17
0
7.3
0.6
-0.4
-0.19
-0.13
-0.06
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
596.488

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$