70171738
  -OEChem-04192418103D

 60 60  0     1  0  0  0  0  0999 V2000
    2.7126    1.3388   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -0.6249   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    0.6153    2.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    2.7620    2.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    3.5453   -2.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -2.1116   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -1.5989    0.8514 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -0.2078    0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8542    0.6307    1.5704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6812    2.0806    1.1069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0107    2.1485   -0.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7666   -0.0435   -0.8587 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9877    3.5697   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.9016   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.5250   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.6106   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -1.2430   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -0.3153   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -2.4316    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -0.9117   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    0.0444    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6099   -0.5744    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868   -3.8223    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6233    0.3927    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0206   -0.2060    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    0.1593    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    0.2030    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.5755    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    1.7986   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -0.5586   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    3.9524   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    4.2459   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -1.9908    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -1.6033   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    0.0242   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.9877    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -2.4694   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.7578   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    2.3534    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -0.4049   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    0.3520   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -1.4635   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -2.1963   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -0.0713    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    0.6300   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476   -1.8333    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -1.1975   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773    0.2961    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    0.9797   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    4.4577   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5816   -1.4999    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9291   -0.8451   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -4.2267    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -4.4734    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -3.7962    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3232    0.6482    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6427    1.3256    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0437   -1.1258    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3634   -0.4411    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7289    0.5015    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  1  0  0  0  0
  5 50  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70171738

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
106
71
93
82
102
52
90
78
41
31
29
51
58
122
43
14
110
27
134
47
45
66
109
40
113
85
64
126
87
22
6
57
94
119
2
48
74
91
24
26
46
79
116
132
83
4
55
80
59
118
124
42
111
112
125
28
65
100
15
5
72
77
133
63
56
60
21
108
117
88
39
98
18
81
120
92
76
38
129
130
103
104
50
128
19
16
10
69
67
99
20
101
44
11
114
73
70
68
23
37
96
53
127
35
32
13
121
84
86
30
89
33
62
61
8
131
107
25
115
123
12
9
7
95
3
54
17
49
34
105
97
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.28
19 0.57
2 -0.56
23 0.06
3 -0.68
33 0.37
36 0.4
39 0.4
4 -0.68
5 -0.68
50 0.4
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
042EBC5A00000001

> <PUBCHEM_MMFF94_ENERGY>
32.5154

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.949

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18410845569852526032
11135609 127 10303517386896158171
125118 31 18130519557366275609
12616971 3 17917986196819973919
12778500 126 18343018882792825659
13150687 139 7853563661252554594
13533116 47 18113902667430184943
13617811 41 7925623393910506487
13965767 371 17845633963492910276
15183329 4 16271938121255086651
17810953 82 17775286109983724921
20578428 11 14490771103342243343
20721686 146 15123210196724964498
21150785 3 9007050259065014535
21304303 94 12324243845334836448
21521239 73 12901821646424685818
21792934 111 18342739573629339473
23522609 53 11458979794783099647
3680242 22 17988924487841321699
5372103 7 11455303130130010586
58260988 587 17459200728039964148
60111433 81 15481526768003178537

> <PUBCHEM_SHAPE_MULTIPOLES>
474.29
20.54
3.65
2.06
73.34
1.53
-0.12
-7.12
-11.78
-8.39
0.13
-1.62
0.63
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
914.096

> <PUBCHEM_SHAPE_VOLUME>
285.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$