4961580
  -OEChem-04232410113D

 35 37  0     1  0  0  0  0  0999 V2000
    2.7754    3.1051    0.1763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.3622    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -0.1379   -0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    0.8005   -2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.2295   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -1.3825   -0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8565   -2.3679    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -1.4672    2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.3330    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.0466   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.7454   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    0.0148    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -1.7969   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    0.3223    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -0.4118   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.4817   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.7829   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    1.3661    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    1.1557   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.7956   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -2.9849    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -3.0402    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -1.0847    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -1.9834    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.6087    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -0.5868    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    0.6063    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -2.6281   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -2.0659   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    2.1571   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309    1.4124    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    2.3347    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.5845    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293    1.2100    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    1.9128   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4961580

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.14
11 0.57
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 0.35
18 0.28
19 0.28
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 -0.66
6 0.44
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 5 6 7 8 9 rings
6 10 12 13 14 15 16 rings
6 2 3 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
004BB52C00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0871

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17967530181998238348
10498660 4 17988926677979457649
10980938 120 18259706696243425588
11221954 11 17622174876725978376
11640471 11 18337109072265070092
12403259 327 13696962191105225740
12633257 1 15574995138694027420
12788726 201 18125428967989014423
13538477 17 18341607139843097151
13583140 156 18040719122008863889
14289901 80 17167874075314488065
14787075 74 17471573703458343135
15775835 57 18409169947668730572
16945 1 18114743703124861059
17357990 137 18342177726459074906
17980427 23 17985235604770919970
1813 80 17973441006354748474
18186145 218 17822294544044286255
19765921 60 18265333000469559512
20510252 161 16962105125789373642
20559304 39 18337389331818763842
20645476 183 18341893013124730023
20715895 44 17833820583190248797
21041028 32 17972030337130259930
21524375 3 18263085577602043302
21756936 100 17826818111417916404
21864079 5 18200605713200170745
2255824 54 18263928748091228962
22854114 111 18333450954045539524
23557571 272 16772937254938278767
23559900 14 17560805389969954622
31174 14 16950566540923399826
3286 77 16588867850149843915
4340502 62 17822014250579214827
4409770 3 15745578419150744967
474 4 18115306803607736188
495365 180 16805868607795933451
526903 126 17982733279040443128
5895379 119 17775013336495036688
7097593 13 18117549631140158739
7364860 26 18408603630846103358
7615 1 18339343236885249519
77492 1 18409720764218351087
88987 49 17703779345011035175
9981440 41 17620751022411269200

> <PUBCHEM_SHAPE_MULTIPOLES>
370.29
7.26
2.59
1.55
4.37
0.86
-0.13
3.94
-0.49
-1.94
-0.23
-0.6
-0.25
-1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.332

> <PUBCHEM_SHAPE_VOLUME>
208

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$