11458
  -OEChem-04262403153D

 45 46  0     1  0  0  0  0  0999 V2000
   -2.4532    0.4016    1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.7722    1.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -0.6044    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.3135   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -3.0090    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -2.1410   -1.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -0.1025   -0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    1.3076   -2.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -0.0720   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -2.0019    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    3.1290    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    0.5001    1.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7580    1.0087   -0.3720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3954   -1.8282    0.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5979   -1.2326   -1.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7094   -0.8189    1.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3256    0.1109   -1.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1912    1.0634   -0.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5999    1.0366   -0.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9271   -0.2514   -0.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.3257    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -0.7078    0.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3498    2.3447    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    1.2059    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.3664   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -2.1216    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.0995   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -1.2351    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.5711   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    1.9057   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.2761   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -1.0184   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    1.2936    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -0.0730    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.0509    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    2.1687    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    2.9036   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.8932    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -3.3516    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -2.9865   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246   -0.3338    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.1406   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513    0.6110   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -2.5069    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    3.9577    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 18  1  0  0  0  0
  8 42  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11458

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
13
63
53
19
50
21
44
28
23
64
62
56
6
17
60
48
29
26
10
3
11
27
54
24
1
51
15
38
65
41
31
22
45
9
36
40
16
8
18
2
46
61
5
35
34
52
14
47
7
39
25
37
32
55
57
59
30
33
12
49
43
42
58
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 14 15 16 17 19 rings
6 2 12 13 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
00002CC200000004

> <PUBCHEM_MMFF94_ENERGY>
62.5565

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.719

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337950095422939026
10165383 225 14635439212580146729
10498660 4 15574979723956013359
11578080 2 18202274832075921976
11582403 64 14970029345782589321
12173636 292 18333736840138234259
12346177 29 18060699472413942147
12363563 72 16845576451982929826
12714826 92 17988934400277733227
12788726 201 18343591750226653433
13583140 156 16915918748105263626
13693222 15 13110965335656996098
13764800 53 13407064890917139303
14341114 328 9439396960820443186
16752209 62 18342166744364719531
18186145 218 16370729218966191770
18219364 16 15936411156194783033
18981168 100 14996277063121881718
192875 21 18339065069085909407
19862831 5 18040990778073157017
21634736 98 18261957444012085012
22907989 373 18264777738634588503
231179 274 15647046088707276492
23557571 272 18124300868709840961
23559900 14 17632005357039346858
27216 239 13551187810076578783
3082319 5 18260829332122718682
4169191 19 17097225059490332276
74978 22 18335136543925204280
90316 7 10231487345168197827
9882013 296 11167939164971404206

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
9.17
2.61
1.62
5.55
0.26
-0.38
-0.83
-2.65
-2.19
0.07
0.26
-0.02
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.479

> <PUBCHEM_SHAPE_VOLUME>
230.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$