70500569
  -OEChem-04162400073D

 29 29  0     0  0  0  0  0  0999 V2000
   -2.9979   -1.6208   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4502   -1.0448   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490    1.1889    0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.2171    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    0.1184   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.6546    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    0.6592    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    0.2423    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    0.5493   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -0.3809   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -0.2754    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.0317   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -0.4235   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971   -0.9339   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    0.0176    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    1.7454    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    1.9735   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -0.3775   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.6596    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.1693    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    1.3797   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.3178    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.8659   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.5952    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -0.0471   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6647   -2.0194   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -0.4944   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -0.7127    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -0.7927   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70500569

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.51
14 0.14
15 0.72
2 -0.65
22 0.15
23 0.15
24 0.15
25 0.15
29 0.5
3 -0.57
4 0.14
6 -0.14
7 0.06
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0433C0D900000001

> <PUBCHEM_MMFF94_ENERGY>
27.9415

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

> <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 13767929013620817680
11471102 20 15791734101056290772
12236239 1 18040436577289968524
12251169 10 15123507012813074404
12507557 5 12967122826697080211
12730499 353 13984669135482534536
13167823 11 18040999574403686011
13675066 3 17560798857599009969
13836976 161 16877666760245347914
14251731 8 18409165489661423797
14252887 29 15984831406915505028
14386348 63 17846782905535448246
14576447 43 17530680992457710714
17834072 33 17894915143690706524
17834072 8 18335695027803805725
18186145 218 15864067710497641568
19489759 90 17846778482257294489
200 152 17240482490160191268
20279233 1 17131837577076277749
20645477 70 14924217180409912680
221357 26 15357689790746715871
22224240 67 15626211413287943174
22289505 5 14490462093467094350
22485316 2 18412262856708156116
22646028 1 18260828206783316757
22854114 59 15051735282796892573
23402539 116 18060132129384489653
23402655 69 15285355111399435308
23557571 272 18129945572718944848
23559900 14 18272366507717758304
23590187 302 16805323305784062140
26918003 58 16845853494468981714
2916195 48 10737294566786223998
29717793 49 18113338583383604966
3060560 45 15864072079186185698
3268164 11 8142090823601653707
351380 180 15410896249536747979
351380 3 18040712558887599610
4047638 21 12035451640706621788
42 15 17418376895575258560
465052 167 18334866055796999335
522135 26 16732699454599167152
5281201 14 14707201089677802046
5374978 207 15841554080490060122
542803 24 17458064858838709061

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
12.85
1.14
1.01
7.43
0.1
0.04
3.63
-0.4
0.67
-0.04
-1.15
-0.05
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.408

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$