46942719
  -OEChem-05042420423D

 48 51  0     1  0  0  0  0  0999 V2000
    6.0841    0.5801    0.0272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    0.9577    1.8908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    0.0932    0.9419 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    2.0036    1.9886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -3.1876   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.7640   -2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    1.9149   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -2.0581    1.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -2.2703   -0.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5311   -1.5285    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.3899   -2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -2.5868   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -1.4380    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -3.5744   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.0242   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -0.9778   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -0.8107    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.3364    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.2539    2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    1.0352   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    0.3197   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    0.2447    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    1.6263   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    2.3418   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    2.6374   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    1.3756    1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064   -0.2847    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    1.6671    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.8575   -2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    1.2540    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -1.7909   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -1.4016   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -3.3899   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -4.2294   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -4.1314   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -2.1125    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.0625   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -0.7503    3.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.2329    3.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.4514   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    3.1775   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    3.6566   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.9629    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -1.1437   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    2.4678    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    2.6165   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    2.2778   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    1.4602   -3.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46942719

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
10 -0.14
11 0.14
12 0.57
13 0.12
15 -0.14
16 -0.15
17 -0.15
18 0.05
19 -0.15
2 -0.34
20 0.08
21 -0.15
22 -0.05
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.11
28 -0.11
29 0.28
3 -0.34
30 1.3
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.36
7 -0.36
8 -0.55
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 22 26 27 28 rings
5 8 9 10 12 13 rings
6 10 13 16 17 18 19 rings
6 15 20 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CC49FF00000001

> <PUBCHEM_MMFF94_ENERGY>
105.7774

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18272934886261519120
107951 10 17632294583809521110
10863032 1 17560507426561215775
1100329 8 17677051364164341525
11115154 58 17409337995864265695
11578080 2 17988102061728294820
1200032 147 15553064121490636161
12156800 1 17983886598065716285
12422481 6 18187375315262418616
131258 38 15865786303254169464
14142880 1 18337939199054050586
14251757 17 12463270502029063064
14713325 29 18341609364810444210
14787075 74 16153721907342426232
14840074 17 18114180834786452621
14955137 171 17676215637118172556
15163728 17 17060068029193996181
15664445 248 13818785970465501140
17492 54 17681231643376112967
17921350 177 16047618777448506553
20465049 17 13901609828387275633
21421861 104 17026316244143609861
21623110 236 17679293324762450460
21756936 100 17988913475297391472
22121540 332 16620743821873213033
23419403 2 17838654112945339851
23559900 14 17539428535280738701
2637199 183 16199855181882012337
35225 105 17914020244929044877
392239 28 17240490212195112768
4098825 35 18335707153055547322
463206 1 8574414461388925921
469060 322 17241308292001130760
57527585 103 16737750795811618840
6287921 2 18122358877914509917
6438718 38 18261669376603056998
6786 2 17989205915141304231
9896288 288 17461709607506211404

> <PUBCHEM_SHAPE_MULTIPOLES>
576.83
8.63
3.31
2.59
9.13
1.3
0.14
-5.15
-4.86
-2.52
1.25
-0.47
-0.56
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1270.368

> <PUBCHEM_SHAPE_VOLUME>
315.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$