4147810
  -OEChem-04192410123D

 28 29  0     0  0  0  0  0  0999 V2000
    2.6600   -1.0878    0.2675 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.2420    0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.6829   -0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -2.1907   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -2.4560   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.0534   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.7198    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    1.1130    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -0.8919   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.3305    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -0.6273   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -1.2900    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    2.1404    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    0.1826   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    1.5664   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    1.1036   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.1796   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    1.0701    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.6716    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    2.2042    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    1.8140    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -1.7035   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    3.2179    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -0.2640   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404    2.1970   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    0.6836    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659    2.1960   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    0.7389   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4147810

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 -0.15
11 -0.15
12 0.53
13 -0.15
14 -0.15
15 -0.15
16 0.28
2 -0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.56
4 -0.34
5 -0.34
6 0.05
7 0.23
8 0.28
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
5 2 4 5 9 12 rings
6 6 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
003F4A6200000001

> <PUBCHEM_MMFF94_ENERGY>
27.3509

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334580152961947660
10498660 4 18339640044837411769
10608611 8 18122057607792253933
10670039 82 18335709300033339372
10730089 173 18411140247200306660
10803635 8 12391520749904022553
12346645 44 18410007702651762707
12390115 104 18200606812743310761
12596602 18 16950281814688296560
13288520 33 9439407929939745616
13897977 58 18409729564922604789
14251764 18 18259978280991725746
14252887 29 13262671500972537624
15183329 4 18342748378079921510
15196674 1 18410854321967155145
15501527 16 18411703205437473760
17834072 32 18337392742329187080
17834072 8 18272660043748151932
200 152 11815901162887605108
20281389 69 18260545641597459128
20374829 77 9871750191242568968
20621476 66 18335144232951035116
20645477 56 18412265064442672066
20645477 70 16845026645473304150
21652331 79 18409164381428128897
23402539 116 18271238412850181108
23402655 69 18131067108537470964
23403322 49 9799690402560852785
23557571 272 18200601426427131566
23559900 14 17912916193389630627
26918003 58 11025793206442087478
293599 30 18410857668221484344
314173 85 11097849666650860226
351380 3 11095887060155297724
3545911 37 18411983572159446184
474 4 17967535679065675796
5104073 3 18189621540820308843
59682541 35 18188781660034303641
59682541 52 17488754367859770012
633830 44 18269833121184346775
8863177 126 11670626045985237429

> <PUBCHEM_SHAPE_MULTIPOLES>
311.42
12.05
2.23
0.68
13.32
0.53
-0.01
-8.08
1.65
-0.57
-0.01
0.31
-0.07
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.866

> <PUBCHEM_SHAPE_VOLUME>
182.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$