154889
  -OEChem-04252417183D

 27 27  0     1  0  0  0  0  0999 V2000
   -3.7362    1.3735    0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -1.9904    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -0.5039   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.4674   -0.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1370    0.1856   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.7810    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.2799   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -0.2458    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    1.1173   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -1.1168    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.6240   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -0.6101    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    0.7603   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.0354    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -1.2632   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    1.0545   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    0.8846    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.7395   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -0.8471    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    0.4273   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -0.9705   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.8277   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -2.1871    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.8541    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.6910   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -1.2824    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    1.1547   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154889

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
66
9
49
71
4
8
57
40
24
46
62
38
56
12
3
42
25
29
65
52
32
7
53
22
70
60
23
15
41
33
63
11
64
30
19
55
13
44
10
59
45
27
50
34
51
67
39
54
69
37
21
16
43
6
61
36
20
58
14
48
35
31
5
68
1
26
17
28
18
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
4 0.28
5 0.06
6 0.42
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00025D0900000002

> <PUBCHEM_MMFF94_ENERGY>
27.8569

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18408602561224861532
12162725 195 18342459231569089425
13081056 2 18335419071448711197
13380535 76 18410856585631620182
13922767 16 18410008832154204600
14251717 144 18409727348445154079
14252887 29 10881676871552149088
14325111 11 18410292535949825519
14415576 193 18412829066351818765
14897335 6 18339358664544751158
15442244 35 18123753054331823138
15775835 57 18410856581114678165
17802600 8 18410005533614384301
17834072 33 18341889727738200335
18186145 218 18410293588216813228
20279233 1 16877944932180789139
20606313 2 18410572885882624468
20645477 70 18411699846683780326
212847 35 18334295374997306316
21524375 3 18410291428033191319
22485316 2 8935000360858829571
231179 274 17822000995777096805
23402539 116 18131344206932146100
23402655 69 18343018899914308716
265663 24 18202560683391522391
366044 4 18408602582362484130
4047638 21 18409167731723834546
4990 188 18060709376830105606
5104073 3 18335419114445656266
522135 26 18334574633770658342
69090 78 18410288142335776159
77779 3 18411419514273306607

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.08
1.53
0.67
7.32
0.05
0.01
-1.81
-0.36
-0.65
0.09
0.19
-0.07
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.336

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$