15717
  -OEChem-10241503343D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.1797   -0.1569    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -0.2448   -1.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    0.0161    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -0.0448    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -1.1599    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    1.2490    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -0.1606   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -1.1031   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    1.3056   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.1296   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -0.2624   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -0.2438    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    0.6760    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -0.9045    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    0.8561    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -2.1268    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    2.1724    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.0188   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.2654   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    0.1738   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.5665   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -1.2101   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -1.0320    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    0.6332    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    1.4818   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15717

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.15
11 0.42
12 -0.29
13 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
4 0.2
5 -0.15
6 -0.15
7 0.66
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00003D6500000001

> <PUBCHEM_MMFF94_ENERGY>
21.7496

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 14836401428577185321
11471102 20 18408887343400262600
13760787 19 18272931652457444583
14115302 16 17275103968124681294
14123238 8 9223229646225998281
14252887 29 16443067166767512571
14993402 34 17418379116078625417
17834072 33 18412543249722496831
17834076 25 17240202132075184249
18186145 218 18040988553448902803
20645477 70 18410856525375620382
21119208 17 18131353020204874828
212847 35 17988923362359540465
22485316 2 17560795558742347267
23402539 116 10303816454395744035
23402655 69 18411982481169226740
23590187 302 18413390942874775744
3060560 45 18412266138443290614
4047638 21 17603305968712884504
42788 4 18335139787247900851
449060 50 17967814980963014573
4990 188 18187366519058789115
522135 26 18413388726508055650
5374978 207 12468354660912217997
77779 3 18409449202384556899
8272917 22 18270967838685506039

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.18
1.13
0.87
11.74
0.12
0.05
1.13
0.72
-1.07
-0.02
0.04
-0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.572

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
