8027171
  -OEChem-04252403303D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.2963    0.4476   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -2.1207   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.6816   -0.7219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    1.0034    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.2818   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.4589    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.9822   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    1.3979    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.7200    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -1.1303   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    1.2500    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    1.1194   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -0.0141    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.2024    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.4710   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.7396    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.0968    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    2.3904    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -1.2732    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -2.1098   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431    2.1192    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    2.0453   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887   -0.1292    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -2.1223    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -3.0344   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -2.0209   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -0.8047   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8027171

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
56
24
16
61
44
26
18
23
6
25
4
47
63
17
40
42
67
34
32
55
9
38
3
68
29
45
39
31
2
50
15
36
54
5
57
11
22
33
28
35
60
53
7
65
46
52
10
27
51
58
21
59
8
48
66
62
12
64
13
49
41
19
14
30
43
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.15
11 -0.15
12 0.16
13 -0.15
14 -0.15
15 0.16
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.15
3 -0.62
4 0.42
5 0.08
6 -0.14
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
6 3 6 9 12 14 15 rings
6 5 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
007A7C2300000001

> <PUBCHEM_MMFF94_ENERGY>
57.926

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339082691216016070
10751810 167 18412268336922980016
12251169 10 18412260636014885325
12346177 29 17274528914974597223
124424 183 17561361777329515249
128620 24 14490473084124601162
13167823 11 18334859411250126546
13675066 3 17846774088030801984
13760787 19 18409452496476715028
14144814 61 18411978065900739465
15242433 33 18409169909092899110
15375358 24 17346876745701277196
15375462 189 18260542299495231138
15669948 3 18271240629190566191
16752209 62 18269818879367802145
17804303 29 18272651277039567969
17834072 33 18333733545676706989
18186145 218 16877940538239425704
19050596 39 18333447647163249912
19422 9 18333450941065464810
20279233 1 16343983606930952060
20281475 54 18335412478462915130
20645477 70 17895468142215692938
21267235 1 18408895030917202618
22485316 2 18411416224212410752
2255824 54 17967252018499166216
22646028 28 18334853917987084914
23402539 116 17989199340242465725
23402655 69 18113336375812878932
23463225 33 18408882906219108287
23559900 14 18060419119109699384
351380 180 8646767781526265998
42 15 18409449167581706881
4214541 1 18409729534520463949
465052 167 18338806735936756579
474 4 17460603751853056220
4921388 177 16153718660320719019
5104073 3 18410574002331522673
58051976 100 18335140903422582765
74978 22 18272363226082993665
77779 3 18335422365488101984

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
9.19
1.61
0.82
2.03
0.35
-0.04
0.49
-0.26
-0.6
0.1
0.3
0.05
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.302

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$