2212317
  -OEChem-04262414563D

 48 49  0     1  0  0  0  0  0999 V2000
   -3.1815    2.0088   -0.4600 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -0.2786   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    0.3934    2.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    1.3187    0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    3.2876   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    1.5924    0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.3234    1.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    0.4821    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    0.7657   -0.9449 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0458   -1.1810    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    0.4778    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -0.3497   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    1.3152    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.2783    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.0868    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    0.5683    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -0.5711   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -2.3925    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -1.3633   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020   -3.1845    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.9394   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -2.6700   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    2.0210   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.2505   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -1.2406   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -1.9178    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -1.7305   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.1268    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -0.2219    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.0059   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.3401   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    2.0729    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.8375    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -2.8047    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.9850   -2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -4.2021    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    1.9356   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.7980   -3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.2093   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -3.2873   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838    2.7798   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    1.0482   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    2.2896   -2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585   -0.5221   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    0.7576   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5546   -1.2451   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678   -2.2511   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -0.9930   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2212317

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.33
10 0.3
11 0.3
12 0.3
13 0.3
14 0.54
15 0.09
16 0.78
17 0.2
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.36
22 -0.15
23 0.11
24 0.28
3 -0.57
34 0.15
35 0.15
36 0.15
4 -0.57
40 0.15
5 -0.65
6 -0.65
7 -0.66
8 -0.66
9 -0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 15 17 18 19 20 22 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0021C1DD00000002

> <PUBCHEM_MMFF94_ENERGY>
65.039

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339371743047397297
11640471 11 17097183109773701969
12788726 201 18115006611622576779
13675066 3 11169905079283245506
13761468 95 17388537099781680156
13994607 96 16515685524689222797
14142880 1 17458896073045479341
14251764 38 17896876762983166764
14713325 29 18411425011778996755
14910302 57 18271519909560521982
15324884 4 17693633211251657163
15475509 8 18268418205187599759
21033650 10 18259989254148188912
21756936 100 16805328773198236996
22393880 68 18413105057309764234
22620623 9 18268130111222940175
23557571 272 18194101122542413513
23559900 14 17988925557583597138
23598288 3 15769233707336290163
3610482 184 17677067758687468262
44062 13 18342460331165269286
46194498 28 18197493141937262932
484985 159 17131841962460030855
4921388 177 18411697707768402547
5104073 3 16629978680898304778
531348 171 18336271137511083294
58260988 647 16414332633594418359
59755656 520 18129113238115970273
633830 44 16443347534017389418
7970288 3 17060059315159560294

> <PUBCHEM_SHAPE_MULTIPOLES>
474.05
11.39
2.9
2.14
21.76
0.32
-0.09
0.16
6.73
-4.95
0.54
0.37
-0.25
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.909

> <PUBCHEM_SHAPE_VOLUME>
277.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$