576026
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.8381   -1.4967    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.3777    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -0.2839   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.8770    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    0.1602   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -0.0200   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.4174   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -0.1154   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -0.9976   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    1.0483    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -1.2124    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -0.7106   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.3351    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074    0.4556   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.0783    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -1.3604   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    0.1256   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    2.0792    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    2.3799    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    2.3512   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    0.5649   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    0.6499    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -0.9082   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    0.5549   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.9103   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    1.7420    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -1.5323    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -1.3953   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    2.2433    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703    0.6791   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  3  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
576026

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
8
2
3
7
5
4
6
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.5
12 -0.15
13 -0.15
14 -0.15
24 0.15
25 0.15
26 0.15
27 0.06
28 0.15
29 0.15
3 0.14
30 0.15
6 -0.29
7 -0.01
8 0.03
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 8 9 10 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0008CA1A0000000A

>  <PUBCHEM_MMFF94_ENERGY>
50.3015

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16805603676895980038
12162725 195 18271811254313959236
12236239 1 18335700529382585647
12932764 1 18260831445325762725
14144814 61 18409449150781632799
15309172 13 16950286221377183930
15669948 3 18131058347310933863
15775835 57 18335140873241779904
16945 1 17240491298800388503
17802600 8 18341609326087023668
17862501 102 18409157818928999906
18186145 218 18334294283843264364
19107657 47 16950277412409867772
200 152 17603301579367266127
20279233 1 15697709350805237623
204376 136 17458633353853398298
20645464 45 14779268601185203569
20645476 183 18273209794534395367
20645477 70 16199881552796412404
20671657 53 16985777224356349998
20871999 31 17703497870872646709
21524375 3 18334015008006022442
22485316 2 8502381013909511956
22854114 111 18259704480029744672
23402539 116 18202557393256604732
23557571 272 17346325898654751953
23559900 14 17703514277141646462
265663 24 18342173375799583518
351380 180 18341893013282926800
474 4 18188492509392287476
6333272 397 18116154548331284192
633830 44 18335143119894720004
7364860 26 18266741281628667974
77492 1 18335417933393101827
83771 10 9943535093870550736
9981440 41 17404009818244843632

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.91
1.46
1.03
1.15
0.36
0.06
1.71
-0.6
0.03
0.27
0.25
-0.27
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
577.363

>  <PUBCHEM_SHAPE_VOLUME>
162.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
