61875
  -OEChem-10271502243D

 29 28  0     0  0  0  0  0  0999 V2000
   -5.2659    0.2255   -0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    0.0001   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -0.2227    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -1.0921    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    0.8737   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -0.8563   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    0.6342    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.7695    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -0.5208   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.7598    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    0.9682    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    0.0458   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    0.9757    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -0.2433    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -1.2007   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.1680    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -2.0601   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    1.8502    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    0.9112   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -0.7560   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.6207    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -0.3203   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    1.4300   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.8807    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.3800    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.4742   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867    1.6346    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.7191    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    1.8522    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61875

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 0.45
20 0.15
24 0.15
29 0.06
4 0.14
6 -0.29
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000F1B300000002

> <PUBCHEM_MMFF94_ENERGY>
-1.1269

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18408328795725107060
10354089 29 17748829622594051720
114248 4 15626223519956530060
12714333 28 17704071789328633104
13690532 89 10231756682339787818
14123255 352 18408605872365253700
1420 363 10015864288829293916
14251718 22 16630524050616334652
14252887 29 13840259269868934896
14350574 20 13110958743008771111
14455015 7 11674870092201183688
15501527 16 18411422838403862056
15501527 24 17489585671110852361
17834072 33 18060414729009427799
17834072 8 18272942605172331438
17834076 25 18411981364683425568
18342897 14 18186521020835031060
187816 3 15482673485031239422
20281389 69 18260264153429826548
20300324 65 17203332187043879665
20605781 2 18342176674239417248
20621476 21 13757495830012106429
20645477 56 18413109472082327439
20645477 70 17131563730399679590
20724930 31 8214144049541582202
20767249 213 18335421278924595157
20828058 44 13262401072118903609
20871999 31 16988551442522410575
21119208 17 15482671277554971976
212847 35 18413105053030290224
21354914 55 18261111880878163496
23402539 116 18201715180493099510
23402655 69 17775004565802006975
23590187 156 18060133266933384575
2767999 5 18411133641107971816
351380 3 9367347020287688152
42 15 12179847199430366759
42788 4 18410856564182702694
449060 50 18260835882064097395

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
13.31
1.13
0.73
3.98
0.02
-0.01
-6.11
0.53
-0.13
-0.04
-0.18
-0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.685

> <PUBCHEM_SHAPE_VOLUME>
141.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
