53477696
  -OEChem-06042102503D

 73 76  0     1  0  0  0  0  0999 V2000
   -1.8490   -3.0729   -0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    0.4058   -2.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.2006    0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0539   -0.9768    0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5583   -0.8758    0.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1794   -0.2357    0.4406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1029    0.4750   -0.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2662    1.4892    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -2.2021    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.6482    0.2860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2391    1.6982    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -1.7499    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.5098    1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6212    0.3328    2.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -1.9998   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -0.6306   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    1.8339   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.9417    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -1.8130   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098   -0.5322   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.0037    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036    1.9488   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    2.0113    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3552    0.6475   -1.0687 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9178    0.0884   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -0.4735   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    0.1637   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    1.6607   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142   -0.4968   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.9641   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.9686    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -0.1156   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.4103   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    1.4552   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    2.3860    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -3.0682    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -2.4989    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    1.9571    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    2.5753   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -2.2894   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -1.9769    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    0.3726    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -0.5215    2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.4086    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.2302    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    2.7846   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    1.7364   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    0.9849    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    0.1726    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    1.9074    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -2.6924   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -1.4578   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348   -0.4294    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    0.5883    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -1.0347    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    2.7555   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    2.2338    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    2.5100    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    2.4998    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    2.2232   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447    0.7524   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.4934   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    1.1209   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -0.3812   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -1.5504   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651   -0.4181   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.0428    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153    1.8377   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757    2.1165   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    2.1925   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307   -0.3974   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6878   -0.0426   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8151   -1.5644   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 24  1  0  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477696

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.14
15 0.49
16 -0.28
19 -0.14
2 -0.68
20 0.14
24 0.28
5 0.06
51 0.15
66 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 23 hydrophobe
3 27 28 29 hydrophobe
5 13 21 25 26 27 hydrophobe
5 3 4 6 9 12 rings
6 10 16 17 20 22 24 rings
6 3 4 5 7 8 11 rings
6 5 7 10 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0330014000000007

> <PUBCHEM_MMFF94_ENERGY>
87.6042

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11097857402387970892
10076449 9 18272094928635575059
10554248 39 17896578631690557566
10670039 82 18410575050325076196
10838868 229 9654206301794228844
11007060 377 18342181076628765488
11315181 36 18059862782899394872
11456790 92 9511175314055738455
11578080 2 17460301166763348151
12011746 2 18272363175044266595
12166972 35 13614513082482062146
12236239 1 17603580820312065163
12954195 1 17988649549251240104
13540713 4 17985256628171721243
13668630 136 14764350440167466540
13690498 29 18127973220341227231
13782708 43 14045729444162807789
13911987 19 18336818711560180381
14251752 14 18335422361984250046
14294032 229 18115024074733346804
14849402 71 8718242647693342678
14856354 85 16443353112789802563
14931854 50 18201990011493246861
15183329 4 18413392017054352194
15196674 1 18338787928380092363
1577012 14 17603299358795223794
15961568 22 17385723556357019220
16994733 274 16877656851297022812
18608769 82 18262528112301552803
18681886 176 18409443725942896384
19958102 18 18272101448564956678
21267235 1 18341054111770356539
21756936 100 17240486931124441370
21792961 116 18342183254277501746
22122407 14 15792025462562771932
22224240 67 13406795531911477744
22393880 68 18341606057537537026
23559900 14 18059009605263965296
23576562 1 18188211038647150244
249057 3 18412262861224871012
3004659 81 18411701006983975944
335352 9 18412260645105986461
4058900 60 18041279863985722027
4093350 32 15285631059228029336
437815 12 17489872635377858824
5265222 85 18340488979783612214
59755656 215 18343018870292727190
6328613 192 18261114084439252468
9953998 17 11746937598495934844

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
19.58
2.24
1.51
29.13
0.7
-0.12
-4.84
12.34
-1.41
0.05
-0.13
-0.28
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1220.576

> <PUBCHEM_SHAPE_VOLUME>
331.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
