6420074
  -OEChem-05092410113D

 33 33  0     1  0  0  0  0  0999 V2000
    1.7720   -0.9069   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    2.6019   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.0956    2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.5060   -2.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -2.2048   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    1.8863   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -2.3214    0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.1332   -0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.2068    0.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.6433    0.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    1.5275    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1608    0.9268   -0.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7168    0.4614    1.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5886   -0.3465    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1243    0.0895   -1.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2958   -1.5084    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.6884   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976    0.2334    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.9748    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.7348   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -0.2261    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.2939   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.7404   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -2.2181    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -1.1684    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -0.8326   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.9322    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.5654    2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.6646   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -1.5881   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.3026    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    0.0409    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -0.3179   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6420074

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0061F66A00000001

> <PUBCHEM_MMFF94_ENERGY>
38.97

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 10591777458767954075
11471102 22 17632573816686702564
11578080 2 16878764072417573420
11640471 11 13901905583786905677
12006461 19 18335138669960720898
12202030 40 17678431131298880906
12251169 10 17489295361360059630
124424 183 18127399069022738245
12500047 106 18044365029183067621
12633257 1 18130519556527343379
15163728 17 11023251217474603202
15653759 3 18412258411338000561
16945 1 18197199554857404468
17804303 29 18334860468054732839
20361792 2 15936401234925590589
22112679 90 14780653891104718020
22169311 14 18272087176013708595
230 275 14836134272594327705
232386 152 18261681397778779295
23559900 14 18408318886845275465
23598291 2 16588888758229904797
2748010 2 16483592812068402572
2838139 119 9943219525623682986
3060560 45 14562818784510729226
474 4 14333118697955658363
568465 68 17631727171416721034
81228 2 17124537700352536504

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
7.07
2.18
1.6
5.42
0.21
-0.65
3.95
2.48
-0.26
0.43
-1.01
-0.03
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.365

> <PUBCHEM_SHAPE_VOLUME>
183.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$