46897812
  -OEChem-04192405153D

 36 39  0     1  0  0  0  0  0999 V2000
    3.3643   -1.4888   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    1.2770   -1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    3.0371    0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497   -3.5513    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    2.0816    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    0.0361   -0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.3272    0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -0.0229    1.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8862   -1.0442    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3863   -0.5570   -0.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7064    1.3258    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    0.8241   -0.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1616    1.8446    0.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4030   -0.0104    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -1.2137    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -2.4652    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    1.1376    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -1.2640   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    1.0603    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -0.1055   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    1.4262   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.3675    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -1.2426    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -0.5567   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    1.2056    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    2.0850    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    0.7629   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    2.1150   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -3.1694    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    2.0766    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -1.5113   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.3590   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    3.6817    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -2.1754   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    1.9477   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    1.4965    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46897812

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
11
4
17
15
13
12
5
3
10
9
7
6
14
8
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.28
12 0.28
13 0.28
14 -0.14
15 0.09
16 0.54
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.56
29 0.37
3 -0.68
30 0.15
31 0.4
32 0.4
33 0.4
34 0.15
4 -0.57
5 -0.36
6 -0.36
7 -0.73
8 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CB9A9400000001

> <PUBCHEM_MMFF94_ENERGY>
57.2348

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335976567020513405
11370993 70 18339637949051386716
11640471 11 17315340673389401092
12173636 292 18336822095709495039
12730499 353 18335145246399267193
12824470 246 13541921052905016012
13140716 1 18340477898836333435
13583140 156 16950827207099904025
13965767 371 17823394098437333444
14289901 80 15502373392501861745
15475509 35 13110382655431173421
16945 1 18268708316620576723
17134986 127 18408036308083088225
17980427 23 17840546514575096920
1813 80 17098878471084436538
18186145 218 18341044130134433057
18981168 100 18188780559741862618
19591789 44 18412548738717432275
19862831 5 18130506344938798033
20645476 183 18333729134872212787
20671657 1 18335974298845128050
20775530 9 14044087778560473276
21524375 3 18186798075836798155
2255824 54 18339071580282697467
22802520 49 18127703827291460562
2334 1 18340758347263093035
23419403 2 14250465046258278979
23557571 272 17834115621166472392
23559900 14 18201161040330121840
238 59 18411702058580926955
25 1 18262806150792171187
2637199 183 18336558130939974967
2748010 2 18340763857643129107
3060560 45 18337384933561301734
474 4 17676210190582741397
5262128 65 17703246030553372508
633830 44 18272363158017657845
7364860 26 18268419140487935867
81228 2 17761215814006648963
9709674 26 18199470042105163950
9981440 41 18048869994958088056

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
6.51
3.02
1.21
4.09
1.16
-0.11
-3.66
-2.76
-0.8
0.15
-0.89
-0.25
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.746

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$