441339
  -OEChem-10211914483D

 33 33  0     1  0  0  0  0  0999 V2000
    4.3199    0.2096   -0.1045 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    1.0384   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -2.5145    0.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -1.2774   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    1.1038   -1.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -2.1851   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    2.9969    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.4784   -0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    0.0784    1.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    1.7822   -0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.3271   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -0.3408    0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9566   -1.1788   -0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2609   -0.5922    0.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3525    0.9037    0.1067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5394   -0.8085   -0.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0916    1.6103    0.6035 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7351   -0.0205    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -0.4346    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -1.2300   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.7536    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.3385    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -0.7165   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    1.5278    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.0496   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.1834    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -2.4873    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -2.2238    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    0.8972   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -2.4594   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    3.0838   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.3773    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    2.4213   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441339

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
45
50
21
32
68
54
60
28
39
4
16
42
9
72
20
59
12
73
56
10
47
49
25
63
29
34
58
31
8
69
7
57
14
65
62
71
53
35
13
19
17
6
67
46
43
3
41
48
27
44
70
2
33
38
26
5
52
37
66
36
22
40
24
55
18
61
64
11
15
30
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.77
11 -0.7
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
2 -0.56
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.5
33 0.5
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 -0.55
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
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 9 acceptor
4 1 9 10 11 anion
6 2 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006BBFB00000001

> <PUBCHEM_MMFF94_ENERGY>
9.5871

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.331

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409445877848118500
10608611 8 18341897333724289612
11132069 177 18410009927318149968
12107183 9 17758108203794750834
12173636 292 18268430144478978365
12236239 1 17821446863992855762
12390115 104 18057062223899809569
13081056 2 18201721773463083928
13533116 47 17458617900323912162
13583140 156 17167868560202369232
15042514 8 18266465497526218867
15196674 1 18411703213974888036
16945 1 18342450414238568707
17834072 32 18194686968814041353
18186145 218 17988092105957282842
20300324 65 18272653463009025615
20510252 161 18342743992216731489
20645477 56 18336271150052626085
20645477 70 16773809065349919934
21339142 51 18410011078527510933
21652331 79 18339363079839969608
2297311 6 18341626935426173934
2306618 200 18130518478173794243
23366157 5 17972043539522910074
23402539 116 18342171194104059287
23557571 272 18201169805239846343
23559900 14 18342741763493136774
2748010 2 18053935431994461643
2838139 119 16734085861753296725
351380 180 18413951693952582508
4028521 119 18410007719668023781
4214541 1 18410578366487559062
474 4 17169559730009702396
5104073 3 18339364058828808858
573450 72 18260537910139004882
58051976 378 18341611469143329191
9709674 26 18342185440278861278

> <PUBCHEM_SHAPE_MULTIPOLES>
315.59
9.57
2.24
0.86
11.11
0.47
0.05
1.24
-0.77
-1.89
0.12
0.31
0.11
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.766

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$