61517
  -OEChem-09042103543D

 30 30  0     1  0  0  0  0  0999 V2000
    2.8161    0.2272    0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -1.3900   -1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.8526   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    1.2204   -0.4398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0761    0.6638    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.2188    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    2.5728    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.1722    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -1.1363    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    0.7608   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   -1.5477   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.0420   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -0.5990   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -1.9739    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    1.6601   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.0308   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    1.2700   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    1.5978    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.0683    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    2.5423    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    2.8560    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    3.3571   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    2.2336    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.8824    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    1.4993   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -2.6065   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -0.9193   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -1.9804    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -1.6655    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -2.9870    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61517

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
52
66
9
20
70
38
46
41
71
68
48
49
51
25
64
23
50
13
2
33
29
40
17
5
54
65
36
43
61
32
18
42
1
62
44
53
7
39
30
4
63
6
24
55
26
45
27
8
56
57
16
67
10
69
35
58
21
14
19
34
37
59
60
15
11
31
28
22
12
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.66
13 -0.15
14 0.06
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
4 0.28
5 0.14
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000F04D00000003

> <PUBCHEM_MMFF94_ENERGY>
29.5703

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342730794072770631
10608611 8 18410291441102891429
10616163 171 18196938991992198551
10922523 26 18260547840140335781
11769659 78 18410852170431243343
12932764 1 18339378451374850197
13296908 3 18187088390225274131
14144814 61 18413395349411020617
14325111 11 18410294743985262145
14350558 41 18343306963333778540
15375462 6 18339643463720991821
15442244 35 18338235964109248656
15536298 74 18411417327813147698
18186145 218 17748821925896508857
20201158 50 18341616992466276182
20645477 56 18260826034136961821
20645477 70 18341333370169337631
20671657 53 18337392643191095672
21501502 16 18413112779270494353
21501925 9 18413100663114751586
22169311 21 18336820987476225901
2255824 54 18187089476962808718
23402539 116 18200583697619817677
23463225 33 18410856559813947407
23559900 14 18342168968994488760
3248919 1 17489599951987998241
5104073 3 18411422825967314841
58051976 100 18409450301927917831
7364860 26 18341896337540167136
74978 22 18409735049326758065
81539 233 18191869135682162772
93112 12 18409450293095324973
9709674 26 18338239378756000403
9882013 296 12103552079026043827

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.52
2.22
0.84
2.57
0.25
0.07
-2
-0.09
-1.87
-0.19
-0.41
-0.13
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.368

> <PUBCHEM_SHAPE_VOLUME>
161.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$