51152111
  -OEChem-05072409363D

 44 47  0     1  0  0  0  0  0999 V2000
    0.5494    0.5138    2.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -3.7625   -0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.3853    0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -1.7084   -0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -1.2010   -1.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -0.0175    0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2283    1.3808    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -0.5673    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.0640    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    0.2917    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -0.0856    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.3147   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -1.8945    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    2.1328    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    1.9133   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    1.6829    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -1.8128    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -2.5436   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    0.4429   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    3.4177    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    3.1980   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    2.4425    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452    1.8240   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    3.9502   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538   -2.7639    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735   -2.1353   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   -2.9345   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.0093    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.8483   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -2.5629    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    1.7293    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.3478   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    2.2008    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -2.1175   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -1.6757    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518   -0.0326   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    4.0032    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    3.6119   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    3.5206    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    2.4181   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    4.9502   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -3.3712    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675   -2.2288   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157   -3.6697   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 25  1  0  0  0  0
 17 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51152111

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
47
23
102
79
12
74
69
56
93
83
90
110
40
67
108
59
32
75
43
28
104
22
54
60
25
100
97
87
31
61
94
39
101
78
57
55
103
81
21
33
86
58
44
99
92
35
63
91
30
46
6
50
95
14
18
17
64
29
9
98
13
71
10
41
34
37
4
53
66
24
26
105
82
85
89
80
107
7
68
27
62
3
88
16
19
106
72
77
36
109
65
49
15
48
20
52
42
84
45
70
73
51
38
8
5
76
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 0.03
11 0.62
12 0.12
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.62
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.16
27 -0.15
29 0.37
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.62
6 0.59
7 -0.14
8 -0.01
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 10 12 16 19 22 23 rings
6 4 8 10 12 13 18 rings
6 5 9 17 25 26 27 rings
6 7 14 15 20 21 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
030C84EF00000001

> <PUBCHEM_MMFF94_ENERGY>
77.7414

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18188503479408824468
11045515 52 18189328151630835173
11101153 10 18190749828576896212
11405975 8 18264769861748729850
11552529 35 18273216387240512169
12403260 363 18260822731306734416
12788726 201 18262784221443278665
1361 2 17834394905552061152
13690498 29 18269293295424758558
13911987 19 17756153636522943661
140371 6 17970077840106392897
14840074 17 18057893635142175983
14955137 171 17832713739878634163
15276724 80 18410576163575602661
15849732 13 18339652230809137155
17492 89 18411984633143813314
1813 80 18126864908910218471
20286276 3 18338805502748399142
20775438 99 17763411337212164237
21120745 212 18339932614374167353
21709351 56 18411139096296550286
22393880 68 18342185427857507510
22907989 373 18270101453946026237
23227448 37 18337111146665988045
23558518 356 18114188518392852210
23559900 14 18055629517668364074
249057 3 18050288059762195166
283562 15 18334572486260597939
340366 18 18050568435105906950
3729539 64 16970842390402669687
3737641 26 18271253810345431779
44062 13 18268434525219376950
463206 1 17904200678449141319
497634 4 17774455969771889489
5309563 4 18121782995988964787
57527585 103 16878810303534847697
6287921 2 18187661192892227796
6371009 1 18191297389952587676
6913067 236 18196637713068479210
7399639 24 18198612427409847320

> <PUBCHEM_SHAPE_MULTIPOLES>
528.97
11.28
4.85
1.26
6.93
1.51
0.06
-2.46
-2.15
-4.32
-1.11
-0.89
0.05
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1168.997

> <PUBCHEM_SHAPE_VOLUME>
280

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$