5373773
  -OEChem-04262402513D

 36 36  0     0  0  0  0  0  0999 V2000
   -5.0642    0.7654    0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -0.7263   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    1.4686   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -2.6403    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734   -0.3802   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -1.3554   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -0.5085    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243    1.7261   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -1.2376    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    0.8847    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    0.8199   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -1.2020    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -0.5734    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    1.5490   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667    2.9173    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -0.6783   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.4916    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8376    0.6624   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600   -0.8555   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -0.0677   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -2.2533   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082   -1.6303    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8059    2.0494   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267    1.2843   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.3242    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    1.4943    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -2.2266    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -1.2006   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    2.6347   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    3.3639    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1714    2.6102    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952    3.6786    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.3263   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    1.3420   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.0925    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521    0.0212   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5373773

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.15
11 0.08
12 -0.18
13 -0.15
14 -0.15
16 -0.14
17 0.71
18 0.28
2 -0.43
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
33 0.15
4 -0.57
5 0.28
6 0.28
7 0.03
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 4 acceptor
6 7 9 10 11 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0051FF4D00000001

> <PUBCHEM_MMFF94_ENERGY>
49.3404

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 9583519781965353134
10730089 173 18272089388117395385
11089746 13 18342450491305224492
117890 112 18411135844388972614
12107183 9 18192141603622162011
12670543 26 18273501173921597998
13073987 5 18334575759026281547
13167372 99 18410572860123383216
13785724 45 17689147920564123562
15048467 5 18408039623882055014
15183329 4 18410569574278086409
15501527 16 18409168805613345131
15778101 99 18411140234325622959
17780758 139 11891327639558289639
17844677 252 18264496250777977515
17959699 21 18412261761465161113
18222031 100 13542465362974938882
20281389 69 18408039611239941145
20526848 3 18409169892034790965
20621476 66 18411704262052325361
20645477 56 17894904161391012351
20645477 70 18343867710666082654
21054139 6 11312059841994833436
21421861 104 17677316226898836794
22289505 5 18202846556725999720
23402539 116 18272646895909292630
23402655 69 18413103987425005822
270888 7 18338516319080735257
2838139 119 18342735247515967781
29717793 49 17775011189517199582
3545911 37 18336264651593326170
465052 167 10881395422888288720
49783359 22 8862942784238225735
5104073 3 17967246511671020875
59124914 9 18408602556571295881
6328613 192 18334861662140602700
633830 44 18339073801235048399
636775 72 18341045341400380072
7062679 6 18409452475149928941

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
17.31
2.45
0.68
5.48
0.64
0
12.15
1.21
3.39
-0.4
0.31
0.02
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.572

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$