67567707
  -OEChem-05042406393D

 36 38  0     1  0  0  0  0  0999 V2000
    2.3160    0.1305    0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -2.7838   -0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    0.2886   -2.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.2241    1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -0.1843   -1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.3151    0.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    2.1627   -0.3528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.1061    0.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.8826    0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -0.6108    0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5755   -1.4229   -0.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8890   -0.7962   -1.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4523   -0.2901    0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4380    0.8593    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.0597    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.2085    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    1.5935   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    1.4383    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    0.1897   -0.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1438   -1.3933    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -1.2383    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -1.4096   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -1.4915   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -1.1175    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    1.7437   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    0.5718   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    2.0596   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -3.1325   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.0795   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    1.7756    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    2.2469   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.8140    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    0.5097   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    1.9572    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -2.2541    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434   -1.0252   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67567707

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.54
11 0.28
12 0.28
13 0.28
14 0.28
15 -0.07
16 0.05
17 0.04
18 0.18
19 0.53
2 -0.68
20 0.44
27 0.15
28 0.4
29 0.4
3 -0.68
32 0.4
34 0.4
35 0.06
36 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.57
8 -0.53
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 donor
3 6 7 17 cation
3 8 9 20 cation
5 1 10 11 12 13 rings
5 6 7 15 16 17 rings
7 8 9 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0407005B00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5718

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.169

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202556298140314121
11132069 177 18260270741355497912
11552529 35 15051436276354329391
11615757 297 16702300165398428552
12173636 292 18116717309833639429
12236239 1 16877943858607763696
12553582 1 18261974980395086101
128620 24 18202002131357998484
13224815 77 18412832364865609351
13296908 3 17917150498677668565
13675066 3 7925621189984822860
13760787 19 14764634114003778637
14004511 7 11025515021410416469
14289901 80 17489585628045096041
14386348 63 18410859867202619971
14787075 74 17702939374172751944
15375358 24 18409445894890461011
15788980 27 15719390629014397617
16945 1 18262250936206757641
17349148 13 18040716956902169756
17834072 14 18335419071248160021
17980427 23 17822013159388425028
18186145 218 17531535261041636135
192875 21 16370446648583234772
19422 9 14836134216923218214
200 152 17846212259253781521
20279233 1 18411985749502273563
20715895 44 17242154778795530133
21079973 296 18335704961482815145
23402539 116 18187639232560607258
23557571 272 18336555949381581024
23559900 14 18262805051692084550
2748010 2 18118126011709002313
296302 2 18272650142904451145
34934 24 18408317779149953675
474 4 15337684233088926202
5104073 3 18339364054485972586
6913067 236 18338780287095286868
74978 22 9367047948745128100
81228 2 18116166471271501681
9709674 26 18267307529868935950

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
8.82
1.92
1.24
0.68
0.32
0.33
-0.74
-0.51
0.03
0.01
0.4
0.09
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.812

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$