102210470
  -OEChem-09042101583D

 43 45  0     1  0  0  0  0  0999 V2000
    5.1469    1.4648    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -1.9057   -0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.4735    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -0.0477    2.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    0.6686   -2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    1.5577   -0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    1.1638    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2658   -1.5811    0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.8622   -0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6890    0.8358    1.2580 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3658   -0.5203    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -1.1915   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.6914    1.2258 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6878   -0.0188   -0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4240    0.4768   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    0.4214   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.2261   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    0.4544   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -0.0759   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    0.7999   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -1.4532   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972    0.2985   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252   -1.9545   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078   -1.0787    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452    2.5559   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    1.4060    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -0.4277    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -1.2561    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -2.0870    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.4712   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    1.6770    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    0.6989   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316   -1.6958   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.4305    3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -1.2366    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.4764   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    1.8613   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -2.1727   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761   -3.0298    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2180   -2.5521    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4951    3.0952    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    2.8227   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257    2.8820    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102210470

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
75
25
86
89
44
87
28
84
76
95
3
79
85
12
78
93
55
94
46
61
91
71
62
66
90
32
23
1
92
8
53
77
99
60
17
73
33
49
101
69
63
10
40
34
50
57
82
21
11
51
88
67
39
48
45
43
37
59
80
81
83
15
96
52
24
70
68
16
58
13
97
38
26
30
65
54
9
19
5
42
64
74
7
98
31
20
22
47
29
41
100
72
35
18
27
36
4
56
14
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.28
13 0.28
14 0.28
15 0.66
16 0.71
17 -0.14
18 -0.18
19 0.03
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
25 0.28
3 -0.43
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.45
5 -0.57
6 -0.57
7 -0.36
8 -0.53
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
6 19 20 21 22 23 24 rings
8 1 9 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_CONFORMER_ID>
06179BA600000002

> <PUBCHEM_MMFF94_ENERGY>
78.6515

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18040435490362562267
10319926 262 18341607144886657225
10638233 991 17022626398572701805
10673678 19 17912643798886608760
10906281 52 17822024098448451371
11524674 6 17132115758362271039
12166972 35 18272373113541178385
12236239 1 17967813847149644637
12516196 113 18334856138559153397
12596602 18 18408882949585662673
13533116 47 12607136093018986244
13914758 101 15410619147411647355
1420 363 18202565098633772119
14251764 18 18040716983415778509
14341114 176 17632578279110270120
14840074 17 16660362584529130463
14933364 13 18413671314081846985
15142383 8 17703502221537529536
15183329 4 14477243768751359457
15348495 7 17916860343751608971
15537594 2 17240195526283842051
17844677 252 18272373087322825624
19377110 9 16732979799873255261
20281389 69 18413386532180934585
21033648 29 17774704425282667281
21267235 1 18261679264087394195
21521721 280 15647060373383790396
220451 1 17531245045853866731
22061861 79 17060340716730715029
2303208 19 18060423542440697943
23035841 295 18260828189566647843
23081809 10 17822008709617410033
23522609 53 17750254555104179397
23536379 177 18410573981188851835
23559900 14 18343296003152596697
24771293 8 18114740572737703396
3004659 81 18113621196299808652
3383291 50 18115309007717926371
34797466 226 17988933322452211260
351380 3 17676200282340940323
4073 2 18260270788621646794
4325135 7 17749108924354227926
465052 167 17846221051315678318
542803 24 17967812755953579893
59755656 215 17988646259422075967
7226269 152 18272653412266406217
9831232 110 18270970029477894166

> <PUBCHEM_SHAPE_MULTIPOLES>
467.53
21.26
1.81
1.18
14.25
0.11
-0.28
-0.15
0.76
2.41
0.12
-2.4
0.17
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.478

> <PUBCHEM_SHAPE_VOLUME>
256.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$