9568780
  -OEChem-05062403073D

 32 34  0     0  0  0  0  0  0999 V2000
    5.7529   -0.3256   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    1.3794   -0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -0.7616   -0.4372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.5575   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.7548    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -0.6998    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.6443   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    0.8759   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.8034    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -0.1801    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -1.6731    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    1.0663   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    2.8252   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -1.5007    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756   -1.2665    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    0.0836   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    0.1065    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    1.4267    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    1.9082   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -2.8383    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -2.7300    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    2.1144   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    3.2224    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    3.1240   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    3.2028   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -2.3243    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1641   -2.0137    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523    0.3787   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    1.2492    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    2.1140   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.8893    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225   -1.0703   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  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
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.09
11 -0.15
12 -0.15
13 0.26
14 -0.15
15 -0.15
16 -0.15
17 0.3
18 0.06
19 0.15
2 0.05
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
3 -0.51
32 0.4
4 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 anion
1 2 cation
1 3 acceptor
5 2 4 5 6 7 rings
6 4 5 8 9 10 14 rings
6 6 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0092020C00000001

> <PUBCHEM_MMFF94_ENERGY>
50.5119

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336260171847426052
10608611 8 18339637841513654304
10967382 1 18409728461115977259
11132069 177 18409444808316547521
11578080 2 16880183399978716510
12011746 2 18411975858783285271
12032990 46 18410577331221196563
12236239 1 17603304847779141726
12390115 104 17984716519218961169
12403259 226 18411975841582758592
12403259 415 18412537713399213792
13081056 2 18342174479637833504
13140716 1 18337681930972131729
13214271 11 18412542128641061199
13288520 33 18412266133562552743
13862211 1 18409724084143778779
15196674 1 18411136969554418048
15536298 74 18342457075400548312
16945 1 18265610992454587777
17804303 29 18412546526212811929
19141452 34 17988645241858055911
19591789 44 18339078323249729955
19784866 170 18410015407949633859
200 152 17847059978070460019
20510252 161 18342174449151251513
21029758 11 18341044207691835745
21029758 27 18187933923489232925
21267235 1 18409738387001935979
21501502 16 18120652435599176259
221490 88 18118409681403607619
2297311 6 18341342127755223796
23366157 5 17753337469876194874
23402539 116 18412539924869222758
23463225 33 18407759244369892119
23557571 272 18340774757979885021
23559900 14 18413386558087790848
2748010 2 18266450091604401025
2871803 45 18408599249404325030
3004659 81 18262525798031377438
3312278 4 18408885118601935059
335352 9 18410575063204132077
34934 24 18408877422231654007
350125 39 18410292472158396832
3545911 37 18408887317509249919
4214541 1 18411982429487415240
43471831 8 18260823757213561914
474 4 16951416605852694628
4990 188 18130794438681723198
5104073 3 18410854352079360930
59755656 215 18337393742771815286
69090 78 18131066060834801102
7364860 26 18196370325711768514
8809292 202 18187650266643054707
9709674 26 18411705348267822071

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
9.53
2.09
0.65
5.94
0.78
0.02
-0.92
-0.39
-0.76
0.02
0.14
0.02
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.604

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$