132441
  -OEChem-04192411333D

 30 31  0     1  0  0  0  0  0999 V2000
    2.2984    2.4417   -0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.1268   -1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.3110    0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -1.6331   -0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    0.5900    0.6873 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5017   -0.4661    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    1.6882   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    1.5766    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.1001    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.2589    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.2120    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.9643   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -1.0224   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -1.6637    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    0.5126   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -0.8015   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    0.9992    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.0363    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -1.1524   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    2.6838    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    1.5123   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.5520    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -0.9158    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -1.9008    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.9959   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203   -2.6858    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    1.1846   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -1.1527   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609   -2.1928   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -1.5439    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132441

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.36
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 -0.15
16 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.66
30 0.37
4 -0.8
5 0.14
6 0.3
7 0.06
8 0.57
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
5 3 5 6 7 8 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0002055900000001

> <PUBCHEM_MMFF94_ENERGY>
40.9632

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18261399926938533372
10751810 167 17821447950224040283
10922523 26 18412257372156212533
11543360 7 15140967283168599403
116883 192 18340488859166091612
12032990 46 18411138047807402875
12251169 10 12895060821516567202
12363563 72 18341622485966688190
12670546 177 18113908164724242500
12916754 54 18338801221171978707
12932764 1 17385712595990576809
13296908 3 18336826485050026737
13571099 22 18412261770118529017
13583140 156 14835549233529157746
13705890 14 18342174479416209496
14252887 29 18272085011392422050
14350558 41 17917715707725852226
14911166 2 18260264110131552249
15477762 27 18413108377087024688
15536298 74 18336823194878562481
15848700 24 18411130312645110176
16945 1 18261951834710709689
17041 50 18333445430664933821
17834072 8 18335412436188280765
17870717 6 18338243665244105975
18186145 218 17895186727679468249
193927 3 18201450176510532759
19422 9 18271530883381045161
19862831 5 17821728325393685163
1986462 14 18333448733974669927
200 152 17846774114080258539
20374829 77 18337668624920699442
20432913 95 16845571993685791023
20645477 70 18338513148698265735
20671657 53 18410577270886062528
20871999 31 18261681372161683358
21267235 1 18407763642733167851
21501925 9 18342171189529335168
221490 88 18262806296757846866
22646028 28 18202566189550106099
231179 274 11746939789219600846
23402539 116 18336262328548678086
23403322 49 18340487776913382663
23557571 272 18198622125910017024
23559900 14 18411409627079522736
25 1 11819000681908268126
2748010 2 18115591589861671137
2916195 48 11603124793920546606
29717793 49 18271515477728805253
4463277 69 17632019645915551054
5104073 3 18335699498880715777
5281201 14 18260548965421812797
58051976 100 18260543429483385003
6049 1 17677628620954539009
7364860 26 18270681003763735328
7808743 9 9438243547648787326
93112 12 18334009510510933793
9709674 26 18190460652543910435
9882013 296 12247674963561916399

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
8.67
1.96
0.91
0.33
0.53
0.08
-4.11
1.83
-0.89
0.19
-0.25
-0.15
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.781

> <PUBCHEM_SHAPE_VOLUME>
173.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$