12038
  -OEChem-10012103373D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.7046    0.2012    0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -1.0882   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    1.6656   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -1.9439   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -0.1106   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -0.3072   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -0.9001   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    1.2716    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.0750   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.8644    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -0.7286   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0508   -0.2861    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    0.8831    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.5962    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.9787   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    1.9255    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    2.9423    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2611   -0.7978   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -0.9903    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.5460    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847    1.4156    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696    1.6049   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -2.2398    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.7764    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -2.1910    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    2.6256    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12038

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
18
8
9
24
10
23
25
13
6
20
12
22
2
16
15
11
21
3
7
5
14
4
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.63
12 0.28
14 0.28
15 0.15
16 0.15
17 0.15
2 -0.36
26 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00002F0600000001

> <PUBCHEM_MMFF94_ENERGY>
43.9192

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411698772677666482
10608611 8 18339923843829039065
11471102 20 18411134740698545629
12251169 10 18341327825424574050
13922767 16 18343018870144839153
14115302 16 17604163552990736398
14144814 61 18342182184745781097
14178342 30 17979619449325510386
14325111 11 18411983602556539669
14897335 6 18342175622051538037
15196674 1 18411419523100676429
15375462 189 18040989592868379890
15442244 35 18411982442588491049
16945 1 18268716021765388806
18186145 218 17822286894659929367
18511873 20 18411699876843055011
20645477 70 18411700980412520311
20871998 22 18198909102439355086
212847 35 18272090483302440073
21501502 16 18339919445471265839
21501925 9 18412256212594137986
23402539 116 18131059395351253005
23402655 69 18273212002543022893
23463225 33 18411136935326496566
23552423 10 18191308375866208516
23559900 14 18202285810069520436
2748010 2 18339646757981753582
34934 24 18341609373558127508
5104073 3 18411703209959204187
53812653 166 18200028594065139968
69090 78 18341890810096442959
7364860 26 18343021121034853704

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
7.68
1.88
0.67
6.68
0.18
-0.05
-0.37
-1.04
-1.18
-0.07
-0.18
-0.08
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.104

> <PUBCHEM_SHAPE_VOLUME>
153.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$