70701947
  -OEChem-04252407183D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.2845    1.4443   -0.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    1.7405    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -0.6138    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -0.1440    0.7411 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.3401   -0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -1.4955    0.2271 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4662   -1.6613   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -1.6733   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   -1.3792   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    0.5628    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -0.0848   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -2.4123   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    0.1764   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -2.1509    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -0.8567    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    2.4578    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    3.5230   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    4.6317    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.7245    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -2.1816    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -2.6799   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.9950   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -2.2729    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -2.1054   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    0.2609    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.0994   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    0.7149   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -3.4242   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -3.0014    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    2.0558    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    2.8934    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    3.0700   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    3.9435   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    5.1264    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    4.2382    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    5.3861   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -2.4866    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.1364    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -1.3503    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70701947

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.69
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
16 0.28
19 0.28
2 -0.57
25 0.37
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.73
5 -0.73
6 0.3
7 0.14
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 4 5 6 8 10 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0436D37B0000000F

> <PUBCHEM_MMFF94_ENERGY>
60.7117

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.663

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341327799834222310
10670039 82 18335996315792051852
12403259 226 18342739568247825214
13140716 1 18337959978559548185
138480 1 15455929655761063525
14022349 108 17833278888749672945
14787075 74 17751363008558089187
167882 2 17905321085614596989
17980427 23 17916882278882585153
18785283 64 17830183759428121065
20510252 161 18410856516943590691
21524375 3 17909821038139435007
21652331 79 18411699919745242178
22182937 141 17983299231218235033
2297311 6 18338251413428456974
23402539 116 18342170073207610103
23557571 272 18335990795767123774
23559900 14 18267582403692149686
23845131 108 17400372148659923977
3187 122 18334566945452690097
3524813 1 17987789838880544424
44154327 71 18266464398056048676
6049 1 17986122815801550430
69474 34 18265615558157758953
81228 2 18044678428941716239
84936 182 16969978169804388925

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
7.41
4.45
0.86
3.32
6.96
-0.03
-3.17
2.01
-2.2
-0.12
-0.02
-0.05
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.988

> <PUBCHEM_SHAPE_VOLUME>
209.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$