67567465
  -OEChem-04232404203D

 36 38  0     1  0  0  0  0  0999 V2000
    2.2516    0.0544    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -2.7225   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.5541   -1.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    1.2178    1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.8702   -1.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.2022    0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    2.0496   -0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.3774    0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.1202    0.6484 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -0.6902    0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7099   -1.3406   -0.8589 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0111   -0.6076   -1.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4578   -0.2228    0.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3823    0.9782    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475   -0.1344    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    1.0132   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    1.5290   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.1691   -0.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2497    0.3322    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -1.7545    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -1.4208    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -1.2770   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.2104   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -1.0837    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    1.8824   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085    0.8004   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    2.0638   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -3.1444   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.2576   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    2.2250    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -2.1293    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850    0.5549    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080    0.6200    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938    1.9872    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -2.8530    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    1.0139   -1.4719 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 18  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 31  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
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67567465

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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 0.46
19 0.25
2 -0.68
20 0.44
27 0.15
28 0.4
29 0.4
3 -0.68
31 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>
0406FF6900000001

> <PUBCHEM_MMFF94_ENERGY>
43.5427

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.169

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917417744406843361
11132069 177 18334577940536793073
12173636 292 18191589649338522853
12236239 1 17095242523474985528
12553582 1 18263097629143119189
128620 24 18113625585687780607
13214271 11 18411411838929371845
13224815 77 18410860953391352887
13296908 3 18337680728254564575
14004511 7 11602537619865953957
15219456 202 18343585122632848394
15375358 24 18411976957767424617
15788980 27 16587740927945631065
16945 1 18337397054122736093
17349148 13 16370446648366697248
17980427 23 17895753019143943660
18186145 218 17896890850279848127
19784866 170 18412265051489172578
20279233 1 18413670192784068443
20510252 161 18269276768559291401
20645477 70 17489023751933751878
20715895 44 17387957695697959837
21079973 296 18408606984803799659
23402539 116 18114175346028822406
23557571 272 18408893936027394808
23559900 14 18263932046768167054
2748010 2 18264484169156455561
296302 2 17989203754672098369
3286 77 14634877465296676271
34934 24 18408878521495310043
474 4 15050577557815630650
5104073 3 18339365166998748155
633830 44 16988294075038687895
7364860 26 18194693789522612293
81228 2 18116451266247207313
9709674 26 18198343944387512006

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
8.89
1.95
1.22
0.14
0.6
0.19
-1.17
-1.52
-0.18
0.14
0.79
-0.17
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.504

> <PUBCHEM_SHAPE_VOLUME>
198.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$