12572
  -OEChem-10171906593D

 33 33  0     0  0  0  0  0  0999 V2000
    1.7582   -0.4033    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    0.7856    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.1341   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    0.3582    0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -1.2615   -0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -0.5288    0.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -0.6096    0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    1.6462    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    1.5686    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -0.0055    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.2068    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    2.8329   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -1.9920    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -1.8572   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    0.1264   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -0.1975   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877   -1.8033    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    2.4055    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    3.1105    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    3.6940   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    2.6562   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -1.5400    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -3.0261    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773   -1.9717   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707   -1.1886   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -2.0269   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -2.8081   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -1.0115   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    0.0092    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    0.6993   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -1.6269    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -2.6429    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -2.0552    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12572

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.21
10 0.64
11 0.35
12 0.18
13 0.3
14 0.3
15 0.78
16 0.3
17 0.3
18 0.15
2 -0.57
3 -0.57
4 0.56
5 -0.66
6 -0.71
7 -0.66
8 -0.33
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 4 6 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000311C00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1226

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410852157472689835
10616163 171 18412547587133427374
11046707 91 18272087210051784251
11769659 78 18411696608030038368
11806522 49 18333450958857244120
12032990 46 18337674229989891515
12553582 1 18340476867707084847
13167823 11 18409448047233831890
13288520 33 18412548720972755239
13583140 156 17630581485080868674
14123260 362 10737281312163837511
14576447 43 18261392278177071310
15342816 4 18340493386098194470
17492 89 18336828585390118698
17804303 29 18131634504019492089
17834072 33 18334581227062338108
18186145 218 16515402992849909424
18915474 69 18335138717506008810
19141452 34 18060422421818081311
19422 9 18409453608720270257
200 152 18187362142750657058
20281475 54 18409729564537424680
20645477 70 14924219375312053432
20871999 31 18260539035705110463
21267235 1 18338527424985149203
21339142 126 18337110073251250433
21426921 1 18338235968430680564
22485316 2 18412823577689582472
22646028 1 18334855005014730946
23402539 116 18333448738079557854
23402655 69 18114743729216256076
23557571 272 17988368053126818068
23559900 14 18412255151806372336
23596394 208 14851879202316973698
23598288 3 18338790096610446743
351380 3 18412828018580843174
465052 167 18124888012984939991
5104073 3 18342458157537122544
559249 180 17973436603632864466
57096353 35 18114189635727823446
573450 72 18189607259895819656
58051976 100 18410575046098193732
603831 33 18260823787546929314
633830 44 16444485472648984096
7970288 3 18339076124469976995
9709674 26 18335148553266219826

> <PUBCHEM_SHAPE_MULTIPOLES>
312.32
9.3
2.37
0.91
7.69
0.66
-0.2
-5.08
-0.14
-2.15
-0.18
-0.12
-0.34
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.737

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$