152655
  -OEChem-04262407073D

 26 27  0     1  0  0  0  0  0999 V2000
    0.7872   -1.7658    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -0.8252   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -0.4857    0.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.1999    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    0.0975   -0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3659    0.3830    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.4096    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.1274   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.7632    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -0.4614   -1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    1.4867   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.3118   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -2.0221    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -1.2864    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    0.1953    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.1795   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    2.4347    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.2871   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.5405   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.0218   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    1.9059   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    3.3878   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -2.6811   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -2.5343    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773   -0.1398    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -1.4963    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152655

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
3
5
8
4
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
11 -0.15
12 -0.15
13 0.56
17 0.15
2 -0.36
21 0.15
22 0.15
25 0.36
26 0.36
3 -0.99
4 0.14
5 0.27
6 -0.14
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 7 8 13 rings
6 6 7 8 9 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
0002544F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.5518

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192712464904874300
11031198 65 18262245541843865589
11206711 2 18190191087469151276
11471102 20 18409165532695460149
12932764 1 17703788163085192073
14128692 85 18131346401633878452
14251717 144 18410853304360657743
15477762 27 18411700997697728363
16945 1 18410298042319653048
17844478 74 17822015319925681877
18186145 218 17821723910615658597
193761 8 17690004852828098992
19422 9 18130511920212601647
20201158 50 18260831492401727803
20645477 70 18411979174624969583
20708731 107 18335145335844747341
20871998 184 17695907731009295190
20871998 22 18199193879971577182
22802520 49 18041545945894348949
232386 152 16773786035186541735
23388829 49 18341889658823538024
23402539 116 18266175037825551926
23402655 69 18410852179464439261
23598291 2 18131070467692572245
25 1 18263082269934146661
2748010 2 17905343062614142720
528886 8 18338517567966451440
63268167 104 18341333387222593089
6338986 31 18120919617009472578
77492 1 17775012310081657465
81228 2 17761769568382140376

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.8
2.09
0.91
4.02
0.34
0.22
-1.35
0.59
-1.72
-0.02
0.58
-0.08
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.063

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$