146153055
  -OEChem-06142410173D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.0140   -0.0877    1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.1228   -0.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -2.9158   -0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908    2.0987   -0.1198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    1.4429   -0.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -0.7201   -0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.1377   -0.6268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -1.4358   -0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.6568    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    0.1045    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017   -0.1019   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -1.0763    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    0.1755    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.2520    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.0855   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.6764   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.9572   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9149   -0.5487   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289   -0.6359   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.7584   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    1.7365    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -0.8922    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841    1.4786    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.1665    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8751   -1.1393   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547    0.8925    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -0.2092    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    0.1619   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -1.1779   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -1.8940    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.4580    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9562    1.2510    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5613   -0.1155    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -0.8006   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.5454   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    1.1274   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -2.1631   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    2.7692    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643   -1.9069    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.3020    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960   -0.0326    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7266   -1.6634   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 18 25  3  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153055

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.09
11 0.09
12 0.3
13 0.2
14 0.57
15 0.36
16 0.09
17 0.54
18 -0.2
19 0.09
2 -0.57
20 0.54
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.18
3 -0.57
34 0.37
37 0.37
38 0.15
39 0.15
4 -0.21
40 0.15
41 0.15
42 0.18
5 -0.21
6 -0.73
7 -0.36
8 -0.43
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 6 donor
1 8 donor
6 16 19 21 22 23 24 rings
6 7 8 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61E5F00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1014

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259982713034452512
10162869 55 18340197600881206231
10299344 5 17846499245201183575
10411042 1 18051978014300070470
10595046 47 18272371941120114097
11724838 91 18272087218905443799
11828532 37 17386581292144752801
12166972 35 18343585139918674145
12236239 1 17560797723896416742
12516196 113 18272369763065507153
12916748 109 18186803565284959189
13073987 5 18342177713663856913
13583140 156 18272373130398780730
1361 4 18272931631384184655
13668630 136 17632303349880119983
13914758 101 15430307015630308069
14118638 360 18341614789490730385
14170010 4 18407760352424235156
14251764 18 18411140238356878713
14790565 3 17903083571116080092
15142383 8 12468353553090392606
15183329 4 18334016068614901697
15537594 2 14548736184328069197
17349148 13 16200428052798307250
17844677 252 18340212877489163933
18335252 98 18411984698243179323
19377110 9 17489597731653365579
20105231 36 13254801274145566509
20157964 124 18412547617392876990
20511986 3 17988628688964081694
21130935 74 18270684165002135347
21150785 3 18202844366319156747
21279426 13 18044935666990727508
21315763 28 18411981321665356338
21315764 268 18259700099279667317
21344244 78 17916293958388834306
21859007 373 17386273303971174293
221357 26 18335139778610954765
23559900 14 18337107963989557937
23569943 247 17316474003447833474
335352 9 18410580583324044158
34797466 226 17632865234813500996
3545911 37 18411139138607841540
3633792 109 18410012096709144995
4073 2 18114750429006847298
4098825 35 18342457007261690865
4325135 7 18201719574787877701
4340502 62 18413388739783607614
5104073 3 18263089829234681449
59755656 215 17458063746911938067
59755656 520 16660639704999801939
9995097 60 18407760326870637684

> <PUBCHEM_SHAPE_MULTIPOLES>
471.98
22.58
1.91
0.92
30.84
0.23
0.15
1.44
0.26
-2.09
-0.25
0.38
0
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.497

> <PUBCHEM_SHAPE_VOLUME>
261.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
