441428
  -OEChem-05052411383D

 44 45  0     1  0  0  0  0  0999 V2000
   -2.2783    1.1640    1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    1.3975    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    0.9303   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -1.0841    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    1.6075   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603   -1.0710   -1.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -2.6042   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -2.2811    0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -0.8375   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    1.5919    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    0.8473   -0.4371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6637   -0.6830   -0.3575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1065    0.8824   -1.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3234   -0.6078   -0.9658 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0387   -1.1973   -0.7850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0021    1.4424   -0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5362   -0.8704    0.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4046   -0.2291    1.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1525   -0.5045   -0.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3148    1.4290    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830    1.0157   -0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6494   -0.3380    2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    1.1601   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -1.1373   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.0351   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.1807   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -1.0257   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    2.5348   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157   -0.4827    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.7365    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767   -0.8683    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    2.5234   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.1858    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.3992   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.1468    3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.3788    3.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561    0.1784    3.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -0.5806    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406    1.6124    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778   -2.0126   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -2.8854   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -2.4456    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -0.3668   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    2.4976    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 38  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7 15  1  0  0  0  0
  7 41  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
 10 21  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441428

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
10
30
19
2
24
22
27
9
32
16
28
3
13
21
17
7
23
14
4
20
5
18
25
31
11
6
26
29
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.68
11 0.28
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 0.56
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
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 10 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 13 14 16 17 18 rings
6 2 11 12 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0006BC5400000001

> <PUBCHEM_MMFF94_ENERGY>
59.0092

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.555

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113331999082818764
11552529 35 17632016463208134583
11615757 297 17846778516195000528
12596599 1 17774451489978698383
12596602 18 16988559151761651650
12788726 201 18123180217475287945
13224815 77 18336274487194768380
13296908 3 18334582325635111796
13544653 18 18412265055515497852
14289901 80 18130787824321298048
14386348 63 18333454235294844245
15163728 17 15070003574900137287
15375358 24 18113613486749245876
15788980 27 14779260900092732948
15880784 105 18131628997813324828
17349148 13 16587740945320627152
17834072 14 18334009501583531996
200 152 18131063861943290893
20279233 1 18113900446378127036
20645477 70 18271518698400434886
20681651 13 17917710188856615267
221490 88 18411985724381361782
22393880 68 18187359892130090038
2306618 200 17489870406432308769
23402539 116 16008754589365433260
23557571 272 17749399147630927789
23559900 14 18335977597818075436
2871803 45 18334006207317222807
4921388 177 16660656158602228873
5104073 3 18413103944665133584
5283173 99 18188760640000808725
9709674 26 18334573525357905261

> <PUBCHEM_SHAPE_MULTIPOLES>
394.06
10.52
2.01
1.59
6.09
0.48
-0.86
1.27
1.32
0.16
0.15
-2.06
0.3
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.557

> <PUBCHEM_SHAPE_VOLUME>
223.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$