13097
  -OEChem-10091910473D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.0232   -0.0198    0.9094 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.0324    2.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.4953    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.1487    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776    1.6322    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -1.1158   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -0.8440   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    2.2795   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -0.2505    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -2.2813    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1969    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -1.4914   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -1.7178   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    3.5582   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -0.6262    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -3.1551    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    3.4755    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050   -1.2467   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -2.8733   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    4.1561   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -1.3072   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.0380   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    1.8457   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.2361    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -2.5068    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    1.6697    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -1.9717   -2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.5010   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    4.0886   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978   -0.4343    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -4.0557    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    3.9414    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783   -1.5382   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -3.5545   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    5.1518   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13097

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.12
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.7
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
6 3 6 9 12 15 18 rings
6 4 7 10 13 16 19 rings
6 5 8 11 14 17 20 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000332900000001

> <PUBCHEM_MMFF94_ENERGY>
47.6568

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17915442922791942288
11833330 49 18048028580325256656
12054548 360 18266743480525030756
12553582 1 18339364050339418431
12643181 29 16395222713077051326
12714826 92 17912643505926427098
12788726 201 17757278084820803043
133893 2 18270119144715890415
13681431 1 18411696612356563371
13911987 19 17898602940630599206
13931106 250 17764863594102825126
14004458 79 18051696538193679550
14817 1 15880189617577861722
14840074 17 17976788164689163104
15502722 9 18195532721083733351
15906896 17 17397279238886378475
17818456 19 17774735151953515113
1813 80 18271537385677129991
18785283 64 18046359779403946851
20361792 2 18341608170851668895
20600515 1 17702114572832066231
20602899 9 17263305310515534944
21285901 2 17625541181955435549
21304303 282 16819355019774441788
21421566 26 18056775229815945918
21524375 3 17250881924528295617
2255824 54 18341049734834918759
22907989 373 17692547614985058998
23419403 2 17172880134612793366
23557571 272 17909812259664378810
23598288 3 17541392236539742338
23598291 2 18200890525450411611
298252 57 17471277926235151993
3060560 45 17977650232468993132
3091708 16 9213475873864331104
352729 6 17617945072166683409
4409770 3 17690278209984434479
474 4 18122340448230954657
6138700 20 18340209708742393852
7164475 11 17903643982010456654
7364860 26 18270964673288898719
81228 2 18052811451637346155
90316 7 18125163723366011307

> <PUBCHEM_SHAPE_MULTIPOLES>
409.57
5.31
5.08
1.47
4.87
5.24
-0.28
-4.98
1.06
-4.81
1.08
0.11
-0.37
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.878

> <PUBCHEM_SHAPE_VOLUME>
225.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$