31224
  -OEChem-10261508113D

 36 37  0     0  0  0  0  0  0999 V2000
    0.0838   -0.8567   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -2.7299   -0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -0.0069    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    0.0054    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.8390    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    1.1532   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236   -0.3991    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -1.6852   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.8086   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    1.3246   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -0.4523    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   -0.8927   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118    1.9414   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    0.3893    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.5595    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851    2.1862   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9004    0.4093    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7890    1.7285    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.5067   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.5203   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294   -1.5321    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    1.5006   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -1.3087    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -2.3116   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -2.3323    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -0.1558   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    1.7195   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -1.4768    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -1.9538    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    2.8554   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.0921    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596    2.1738    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006    3.2123   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8379    0.0532    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403    2.3990    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.5341   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 12 19  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31224

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 -0.15
11 -0.15
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.71
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.03
5 -0.18
6 -0.15
7 -0.15
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 6 7 13 14 15 rings
6 4 10 11 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000079F800000001

> <PUBCHEM_MMFF94_ENERGY>
52.4001

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260272953828008499
10740516 88 13119931776912854936
10939801 23 18261116330966391196
117890 112 18412544319037452206
12107183 9 18263351526615637170
125118 31 18409169878780727828
12596602 18 17822009796281183313
12760667 363 7853857183190355159
13167372 99 18408601453371355360
13288520 33 9079112263912711339
13668630 136 7997975691344450864
13673619 4 12107787410727883414
13685833 64 11241971477603300806
13785724 45 17904474113933467354
13862211 1 8286200552225267787
14123256 34 11025798678161785760
14216079 64 7925911478704001257
14251764 18 18186802504122101653
14556957 393 14692301689024155282
14933364 13 18408888429731647762
15183329 4 17489590064672603137
15348495 7 16733273451066224488
15419008 145 18042674032435728952
15419008 91 9150611210790428102
15519825 34 16443641215296183857
1577012 14 18412258472095355150
15778101 99 18411702123158754990
16989713 51 17416958621041330935
17134984 74 12823292399575153028
1768 4 18202291324902656601
20281389 69 18335420162280512492
20526848 3 18341897389411301393
20621476 66 18412826893182879750
21150785 3 15267337427371931717
22224240 67 17385441033788115571
22288116 15 16988267777412773863
22956985 138 12326171238391384496
23035841 295 9655578513362583351
23198884 109 15123512501913056587
23559900 14 9511160929783365703
2748736 6 18341326717222966725
2767999 5 18131068233834746402
2838139 119 18272079517775978244
2916195 48 18408887317730860959
312425 54 16877662374693134874
3411729 13 18336544919774378346
351380 3 8214145144568319176
3663271 9 17894910736933084963
4073 2 18113623421352058674
4107672 100 12247409969166382211
465052 167 11025799790932985538
5104073 3 16661473005162406560
543368 44 17989208110670951817
5470011 282 12607394516262575849
5718773 13 10737585937906005689
59682541 35 18335148613880506947
5969126 39 18056190509317684871
999808 66 11815605433442369701

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
23.62
2.21
0.82
2.78
0.08
0.06
14.97
4.76
-0.72
-0.38
0.4
0.03
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
843.508

> <PUBCHEM_SHAPE_VOLUME>
223.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
