68610
  -OEChem-10091913543D

 39 40  0     0  0  0  0  0  0999 V2000
   -1.5406   -2.5046   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -2.4922    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    2.4641    1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    2.3565   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    3.4905   -0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    3.4335    0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -4.1689   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -3.3216    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -3.3164   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.2865   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -1.2943    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.2208   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -0.2103    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.1302    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -1.1765   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    1.1835   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    1.1347    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.0184   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.0085    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.1092    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.0423   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    2.4755    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    2.4053   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -4.8205    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -4.8058   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -3.9775    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -2.7346    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -2.7287   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -3.9739   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -0.3456   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.3047    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -1.9484    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -2.0099   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    1.8428   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    1.8476    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147    0.1924    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    0.0953   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    3.3396    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    3.2178   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 22  1  0  0  0  0
  3 38  1  0  0  0  0
  4 23  1  0  0  0  0
  4 39  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68610

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
17
29
61
87
3
72
74
5
98
80
39
1
7
32
38
8
12
27
89
58
73
36
76
41
81
19
62
94
79
82
40
86
92
25
67
34
96
85
18
68
21
26
100
47
64
35
48
9
33
55
93
63
45
69
83
51
65
90
56
60
66
70
75
15
11
88
54
71
42
20
78
24
10
84
59
97
44
23
14
43
22
37
57
50
28
46
95
30
99
53
77
13
31
49
6
91
16
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.09
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.63
23 0.63
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
39 0.5
4 -0.65
5 -0.57
6 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 22 anion
3 4 6 23 anion
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00010C0200000002

> <PUBCHEM_MMFF94_ENERGY>
77.367

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.865

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18263072383400499507
10498660 4 18119233202353584606
10670039 82 18046910652463317276
10871710 139 18268145534418916711
10937287 8 18410289224535315063
11059048 146 18341620295264699208
11211813 163 18263943180072744940
11720765 8 17630058057653733078
12100795 323 18188199888964959581
12156800 1 16187555155702914851
12173636 292 18411412955768776407
12633257 1 18190727657554066142
12788726 201 18124576833539390327
128993 33 18410567388097930987
14123250 116 18338227296907098951
14251764 75 18341342114876285401
14713325 29 17903645416898714250
151778 21 18338238137515447329
15961568 22 16683152475845145136
16992727 255 18191609488245819564
17974551 9 15001025643309844413
18785283 64 18121220879248636731
20465049 17 18126019181887830831
20621476 13 18048586032799998381
21315764 21 17980191990226390265
21475661 188 17758109303301577453
21860390 5 17552348883090747119
21864079 5 18410569587104985506
469060 322 16953092312495938499
474 4 18124303914300712567
5048184 11 18411417327765973585
5283173 99 18125444361668326056
54672768 99 18338797797571275704
6287921 2 18261404398242147004
7808743 9 18265898136688097360

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
9.2
5.12
1.21
0.52
1.76
0
-10.83
0.05
-0.22
-0.01
-0.02
-0.24
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.218

> <PUBCHEM_SHAPE_VOLUME>
244

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$