24575536
  -OEChem-05032417503D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.1745   -1.7816    0.2987 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    0.8307    1.0854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    1.5468   -0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.7504   -0.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -0.6143    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319   -0.2107   -0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5582    1.2083    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527   -1.2764    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    1.6249   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -0.7890    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    0.5219   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3685   -0.5568    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -0.3936    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -0.2702   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.3427   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.7874   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    0.2330   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.7406   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -0.9992   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857   -0.2136    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655   -0.2141   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.2333    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843    1.9437   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833   -2.2148   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1746   -1.4799    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318    2.5184    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.8844   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5017   -0.5502    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0704    0.1647   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403   -1.5511   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -1.5810    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.7771    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -1.0310   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    1.5810    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    1.2719   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -1.2449   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336   -1.7242   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   -0.2029    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  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 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24575536

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.14
11 0.05
13 0.44
14 0.06
15 0.57
16 0.18
17 -0.14
18 -0.15
19 -0.15
2 -0.08
20 -0.11
3 -0.57
31 0.37
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.49
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 donor
5 1 4 10 11 13 rings
5 2 17 18 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0176FE3000000001

> <PUBCHEM_MMFF94_ENERGY>
24.5051

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.44

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18343014532671047064
10299344 5 17531247253736101594
10411042 1 18048599511494420267
10638233 991 16153437155516542780
11315181 36 18113903784010769225
11524674 6 17489869353780466463
11719270 70 18202282485992375646
12091667 2 17846497032923618053
12166972 35 18410577309541398416
12236239 1 17531248382848153318
12516196 113 18060700589643710768
13073987 5 18339924805468982467
13288520 33 18409450297722504237
13533116 47 14333136226576919998
13685833 64 18341896298879783946
13885169 127 18412826850243899168
14251752 14 17822007597162968788
14251764 18 18259984868474629498
14251764 46 18411136939399859239
14933364 13 18342458145063760872
15183329 4 18186239519924934458
15348495 7 18201433748771965098
15419008 47 17989481914256583928
15716309 27 17632294587956743423
15778101 99 18340771430245750977
17844677 252 18411987970628489720
19489759 90 18409730660044274369
20157964 124 17203610389846113838
20281389 69 18113898269046226292
21150785 3 14129059231434867507
21267235 1 18334019419464663825
21315759 40 16732702757265591538
21315763 28 18411418418787737656
220451 1 15864069884215142130
22224240 67 15985383395716800238
23035841 295 18186802478199213016
23402539 116 18342453755464668837
23521765 1 18341894095139652326
23536379 177 18413671301318069666
23559900 14 18268143335258595537
3004659 81 18114185246514099812
335352 9 18335422395515865743
33684 2 18407759240797728231
34797466 226 17346884464121738852
3545911 37 18409729555984491099
4073 2 18114185302338294346
4339292 15 15194989601937102213
4340502 62 16056882425326919716
542803 24 16660363684267020438
559249 180 18335138695788455755
59755656 215 18335986389547688534
59755656 520 16805321128362549451
8209 1 18408322189643347718

> <PUBCHEM_SHAPE_MULTIPOLES>
403.46
22.14
1.46
0.78
14
0.02
0.05
-1.77
0.86
-1.08
0.02
0.77
0
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.277

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$