23906720
  -OEChem-04262411383D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.6152    1.1874    1.4383 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    2.5466   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.7305    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -0.7282   -0.9351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.1442   -1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.2858   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -0.2865   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    0.6397    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -0.5756   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    1.6402   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.7763    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    0.6700   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -1.6440   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -1.6659   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368   -0.3181    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -1.5378    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    0.2690    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -2.0451    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390   -1.0885    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -0.5980   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.0792   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    2.6136    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    1.7234    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    1.7311   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -2.3993   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -2.6234   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888   -0.2212    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -2.3903    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -3.1019    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -1.4003    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23906720

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
19
9
16
11
17
20
8
15
13
6
10
7
14
18
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
4 -0.63
5 0.2
6 0.39
7 -0.14
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
016CC9A000000001

> <PUBCHEM_MMFF94_ENERGY>
49.1967

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 8141545495608734681
11370993 144 18130507418517169754
11543360 7 10809342247744103475
11552529 35 18057594554678196382
12251169 10 18343301500288436999
12553582 1 18408045108576566822
12596602 18 17632576101762636154
12633257 1 18410299116251199243
12670546 177 11169913878985387336
12707595 3 15502374568937740143
12714826 92 17313376799529800701
128620 24 12757152389490808478
12892183 10 18130503149224524346
13103583 49 18411707556001974659
13533116 47 18191028018140651291
13544653 18 18040428910646627822
13583140 156 14117502260478616174
13675066 3 17846498136339887894
14178342 30 18342463664075955679
14341114 176 18341900700836270658
14787075 74 17895472652469066424
14790565 3 17905890628222511428
15209289 33 17967534583907336859
15209294 21 17203598311807298664
15239191 94 17240479217036363691
15375462 189 17967810531255752138
15475509 84 17630889301092181992
15527383 91 18410856564066833616
15885798 251 18260551108357376613
1813 80 17458068161663220476
19078846 21 18340498823511103124
193927 3 16877949321257836858
19784866 170 18273498944643556934
19862831 5 11602812506262527903
20281475 54 18186803620681820894
20671657 53 15574712508323226142
20739085 24 18409450327851157020
20871999 31 7853573487915824075
21065198 48 18342460399789540499
21065199 12 18343303686395285035
21403212 168 18264489486837606505
21713013 43 12252188506502723107
22950370 63 18335425664534616918
231179 274 13973967601578007378
23184049 59 18273211997688756502
23379529 103 13912909521553544024
23382010 3 8286196145646968228
23402655 69 8358271353256300758
23559900 14 18117263784503529150
23622692 88 18411987949147852397
25 1 9943260271539660670
26918003 58 18187914054727707580
3082319 5 8286212629910785023
474 4 12607408814398776971
5104073 3 18341885312422266682
5924683 9 18130781317752293399
6786 2 15582929351859743365
7097593 13 18268151031707737709
83771 10 18113334210906391862

> <PUBCHEM_SHAPE_MULTIPOLES>
367.91
9.53
2.06
1.24
0.62
0.23
-0.07
-3
4.92
-0.14
0.01
-0.56
0.09
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.748

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$