21660
  -OEChem-05062414323D

 40 42  0     1  0  0  0  0  0999 V2000
   -2.4531    0.4402   -0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.6513    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    2.4994    0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    2.1273   -0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -1.6974    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.8373   -1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -1.0730   -0.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4385   -0.6705    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6885   -2.5125   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -1.7366    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -3.5305   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -3.1300    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -0.8438    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.3177   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.2188    0.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2231    2.1375    0.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6668    0.7966    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    1.0837   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    2.6125   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    1.7823    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -0.4290   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    0.2453    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -2.8020   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -2.5762   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -1.4723    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -1.7634    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -4.5101   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -3.6583    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -3.8578    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -3.1625    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    2.9321    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    3.0907    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    0.1294    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    0.6744    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    0.2215   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.4970   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010    1.8553   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    3.6081   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    0.7472    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    2.5043    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21660

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
67
49
119
71
107
3
129
22
53
79
78
44
8
23
18
10
30
85
103
38
72
73
84
115
43
110
106
2
7
6
55
108
96
41
62
69
12
17
51
118
81
98
15
124
36
75
54
21
121
5
57
113
68
91
70
61
42
16
86
92
83
101
76
28
131
29
89
97
19
65
58
48
63
126
32
64
114
74
4
82
56
117
123
11
128
45
99
33
59
77
27
116
111
90
60
9
94
47
93
104
14
122
25
26
109
40
105
39
112
87
95
24
50
52
127
80
120
31
102
20
130
66
125
34
37
13
46
35
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
13 0.66
14 0.66
15 -0.05
16 -0.05
17 0.38
18 0.38
19 -0.05
2 -0.43
20 -0.05
3 -0.3
31 0.1
32 0.1
37 0.1
38 0.1
39 0.1
4 -0.3
40 0.1
5 -0.57
6 -0.57
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000549C00000001

> <PUBCHEM_MMFF94_ENERGY>
28.1031

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 201 18202007629480757553
12107183 9 18335126576271611248
12293681 160 17831831896988321295
12293681 25 11886799918571639452
12390115 104 18340220664243915408
12769317 202 18272927202570989920
12788726 201 17611766882092135062
12930653 34 18260555549607067523
13103583 49 12613034938252446901
13134695 92 17543906807201361687
13140716 1 18261954050761074442
13955234 65 18049169873869915051
13965767 371 17967809397226143500
14123255 52 18410576175748477801
14142880 1 18261385710976592063
14178000 22 18411138077682490598
14178342 30 17822583788690753555
14251764 38 17910945074448183592
14251764 75 18341624685075139233
15061688 2 18413390934036823876
15534591 1 18340768242509462326
16120349 189 18333725827673945397
17834072 32 18412826901768020280
17980427 26 18339633448173873374
19784866 34 18412544280245830393
20238998 120 17474104302911550306
20645477 56 18057898024477114306
212916 134 18340194297977496072
21304253 13 17832135031542848674
21304303 282 18198601401886212582
21401589 2 18271534185862860049
23402539 116 17980194515340209758
23559900 14 18123751950620888115
2838139 119 18272925042418659108
3459 39 18268973397644211560
394222 165 18337106752872305347
5104073 3 18187654548819992153
56616090 46 18411426120344412830
6327066 14 18409443691725992181
67856867 119 18193552277646505955
77188 2 17329146871258474883
7808743 9 18411417353651887153
9981440 41 18335421279220118459

> <PUBCHEM_SHAPE_MULTIPOLES>
376.37
10.23
4.19
1.15
1.91
1.59
0.09
-16.08
-1.12
-1.1
-0.16
0.35
0.24
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.69

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$