146152903
  -OEChem-06142410163D

 44 46  0     1  0  0  0  0  0999 V2000
    2.8899    0.8003   -1.0513 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -2.1319    1.2779 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    1.3943   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555   -2.3926   -1.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -2.7273   -0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.9213   -0.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    1.1199    1.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.6110    1.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282   -1.3116   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -0.3552   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -0.7963    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -0.1764   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809   -0.0010    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.7928   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    1.7995   -0.4806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0320    0.4680    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    1.2668    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    3.2242   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    0.3993    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -0.1241    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7298    0.8536    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.3877    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227    0.6372   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -1.8901    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    0.1349   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -1.1287   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    0.6188   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -0.7065   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -0.1707    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430   -1.6320    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -1.1443   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    0.1908    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7759   -0.6234   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391    0.8598   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.8378   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    0.4088    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    3.2645    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    3.8976   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    3.6139   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3486    1.1955    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.6291   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   -2.8739    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1597    0.7285   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -1.5196   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  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 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  3  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152903

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
81
45
88
62
85
59
67
73
77
79
40
7
23
66
20
78
6
50
83
5
11
54
43
97
37
99
42
56
69
15
64
25
61
33
16
31
86
51
75
29
19
76
89
41
74
95
12
26
38
53
47
46
63
35
87
68
22
72
82
84
80
52
70
60
1
36
91
34
9
39
13
48
8
94
98
93
100
30
3
90
49
28
44
10
71
4
92
21
17
27
14
24
18
65
32
57
55
58
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.09
11 0.09
12 0.06
13 0.2
14 0.57
15 0.48
16 -0.2
17 0.2
19 0.33
2 -0.19
20 0.05
21 -0.18
22 0.19
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.57
36 0.37
4 -0.21
40 0.18
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.21
6 -0.73
7 -0.34
8 -0.34
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
5 1 7 8 17 19 rings
6 20 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61DC700000002

> <PUBCHEM_MMFF94_ENERGY>
38.5936

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15698276729202049488
10076449 9 14273747257291672113
10299344 5 18409451383790054354
10533779 1 17058106398890706161
11103572 155 17532649036751402043
11524674 6 17418370320423980311
117089 54 17898014783324889019
11796584 16 18267012857206362948
12107183 9 18343025510765847409
12144603 126 18411147951939177620
12539747 363 18202281407697427200
12592606 108 18410007776288848471
12633257 1 16056587811755372564
12760667 363 18335137605198831695
13673619 4 18334851718948407980
13685833 64 18341889701994711628
13690498 29 17894621535600489189
13782708 43 18342729745810489942
14347424 109 17703784851296408616
14420673 8 18410009957910734215
14428016 545 18341334410400840169
15064986 266 17386295289713582916
15131766 46 16484135205628565816
15142383 8 16200152088607490040
15183329 4 18334849524404664555
15238133 3 11743548951863878306
15274700 208 13262984931261448366
15301273 46 17131840858579219036
15350500 185 14405185028948739273
15352257 5 18410852170320895998
15392192 29 18334586758321208939
15669420 48 15502377828812564788
16120349 21 18413671310203429261
17134984 74 16660361464059255002
195137 95 14979682048941899243
20105231 36 17385447613825615419
20157964 124 8358265860668498904
2026 5 17897154733852237258
20567600 254 13398633844693531861
20715895 44 8718827622327968478
21150785 3 12179846104582945433
21315763 76 12607406615786945643
21344244 181 17822294557214350602
21403212 168 14405186144748939604
21585482 57 8934704588078753595
21591340 7 9079114432639145852
22149856 69 18201718432389906856
23516275 137 18268169585688110002
23522609 53 18195553529979542085
24204213 126 9363189771768225996
25269216 80 16588314834450464519
2748736 6 9367349262197462710
2838139 119 8574710204515382454
3004659 81 17967806167880007804
312425 54 18200868573925439571
335507 130 17894352189669184572
3472631 163 9439398060442581080
4107672 100 17822845373879898805
439807 62 18260544494524582642
465052 167 18130784577858584012
4756326 101 14261346900512314545
5104073 3 15122643973673893542
5207 217 13767925723771080873
5381727 24 10665225973606517816
5470011 282 17167864158398863662
6371009 1 11383833792356185267
6394761 36 17918274242954150657
7970288 3 18410565198034005302
8863177 126 18271796990885746782
999808 66 17748832921424347507

> <PUBCHEM_SHAPE_MULTIPOLES>
500.87
26.73
2.39
1.42
16.92
0.13
0.17
11.26
7.59
0.4
-0.22
1.82
-0.13
-2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1034.721

> <PUBCHEM_SHAPE_VOLUME>
288.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
