27750709
  -OEChem-04262423283D

 35 38  0     0  0  0  0  0  0999 V2000
   -4.5121   -1.1840    1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921   -1.8649   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    2.1773    0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -0.4942   -0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    1.7604    0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    1.1796   -0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    2.4468    0.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.3868    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.9747   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -0.7758   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -0.0660    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    1.3962   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    0.6970    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.1024   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    0.9987   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376   -2.1180    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    0.8544    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -2.3338   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -0.5060    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    1.3762    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -2.7767   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.5619    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -1.8650   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    0.9922    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -0.4122   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -1.1538   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    1.5478   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -2.0624    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758   -3.1302    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -3.0558   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221    0.1877    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -3.8341   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    3.5507    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018   -2.2148   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.4057   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27750709

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.08
11 0.09
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 0.56
17 0.55
18 -0.15
19 -0.15
2 -0.36
20 0.69
21 -0.15
22 0.3
23 -0.15
24 0.15
25 0.15
26 0.4
27 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.06
34 0.15
35 0.4
4 -0.55
5 -0.66
6 -0.41
7 -0.49
8 0.08
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
5 1 2 8 10 16 rings
6 4 5 9 11 17 20 rings
6 8 10 12 13 14 15 rings
6 9 11 18 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
01A7713500000001

> <PUBCHEM_MMFF94_ENERGY>
83.3076

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.132

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17968666020195985266
10928967 22 18131069333394289326
11405975 8 18270681939734419992
11595378 159 14907905920842743842
12596602 18 17060341880709180459
12633257 1 16200429199981882197
13103583 49 17775298174673284859
13167823 11 18271804592808899740
13402501 40 18334580174294859883
13544653 18 18409731772404179677
13941219 33 18339371764643293393
14251757 17 18186520998912114123
146900 427 17631731698618531528
14950920 106 17060336353302697899
15064981 113 14418672767276291218
15196674 1 18411418405876520449
15352361 1 18410012139294918211
15510800 12 17751087027641519099
15537594 2 18130507551650483525
16994733 274 13684900364893727705
17349148 13 17967820422839578904
17492 89 18411418376038485806
17780758 139 17845937329680642857
17870717 6 17385438826501569775
19377110 9 17632291307081965904
193927 3 18342181025025464110
20028762 73 18272929419133148726
20645477 70 18335421275194026560
21033650 10 16515960350851273077
221490 88 18411136892714602564
22393880 68 17895464830700624115
23424784 1240 18270972219705505670
23559900 14 18336254661436300012
312423 11 18341342110602098468
314194 84 18270960270984480053
329604 57 18334580139786980046
4073 2 18334857178141725152
46194498 28 17532087379219464949
5104073 3 18272084955531824608
5365585 94 18260557709943871435
6431902 208 18411134710518048206
7970288 3 18340485685739388047
9709674 26 18334298668894181752

> <PUBCHEM_SHAPE_MULTIPOLES>
435.8
13.85
2.97
1.06
1.61
0.06
0.13
8.81
-0.65
0.99
-0.19
-1.68
0.15
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.653

> <PUBCHEM_SHAPE_VOLUME>
228.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$