25216049
  -OEChem-04252413323D

 49 49  0     0  0  0  0  0  0999 V2000
   -7.6365   -2.2261   -0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.7140   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -0.0278   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -1.5216   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -0.0448    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -2.1252    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -1.3217    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    0.8585   -2.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    2.1273    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    0.6904    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -2.1178    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.1345    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.8086    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.2714    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    0.2066    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.7800    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    0.0639   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595    0.5546    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619    2.0064    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524   -0.1986   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802   -1.6323   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    0.1305    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    0.3855   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -2.0048   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186   -1.7207   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -2.2341    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -3.1361    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    1.3292   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    1.4836   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -0.1111   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797    2.5817   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    2.0906    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    2.8131   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    1.7243    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -2.7691    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -1.4991    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -2.7597    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -0.8930   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    2.8436   -0.0612 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.0433    2.3974    1.6557 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    2.7708    0.7409 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -0.8494   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    1.8222    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.9811   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    2.6643   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457    2.2170    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7218    2.2832    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5409    0.2486   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -2.1473   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  ISO  3  39   2  40   2  41   2
M  END
> <PUBCHEM_COMPOUND_CID>
25216049

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
18
15
2
7
25
22
16
5
12
6
3
23
10
20
14
21
8
9
19
4
17
13
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.14
21 0.5
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.06
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0180C43100000001

> <PUBCHEM_MMFF94_ENERGY>
52.2858

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9943526349944844983
10299344 5 18411141329589730299
10595046 47 18408886230772040065
10693767 8 18192152595403892482
10740516 88 16699788744378511038
11524674 6 16272207514436286847
11963148 33 18201432558697954735
12166972 35 18341614849895170457
12236239 1 18411983533341463569
125118 31 8718837496146915975
12516196 113 18344144800016512137
12596602 18 18201719552859659681
13533116 47 18334577898104046042
13668630 136 18202005408307405767
13685833 64 18060701710666838233
13836976 161 18187090529567763646
13862211 1 18272370875973395335
14461889 52 18266733761214201944
14528608 73 18334296456922623201
15183329 4 18333447621678412691
15348495 7 13901613182651108943
17134984 74 17749384901578160283
17492 89 18123468285326797050
17834072 33 18409729547626704201
17844677 252 18343869922284011729
20028762 73 18340202978059870186
20645477 70 18262800662304053770
21150785 3 18334858363716008293
220451 1 18410860937018683457
22950370 63 18411980239581660561
22956985 138 17128757694910551990
23081809 10 18408046199804325001
23522609 53 18196965264750812137
23559900 14 18041002860038077392
29717793 49 18342745066153838060
3004659 81 18261110742864928018
335352 9 18186809072303659302
351380 3 18273210902804366199
397830 11 15122642852693028575
4073 2 18041005088867342619
465052 167 17989488523957186708
5104073 3 17847058900835646385
6327066 14 17462022143950391892
8863177 126 18058724857691005619
999808 66 18260556667089861843

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
19.83
2.36
1.05
29.11
0.4
-0.26
7.07
-4.76
0.02
0.32
-0.91
0.07
-1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.788

> <PUBCHEM_SHAPE_VOLUME>
251.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$