66702981
  -OEChem-04252401223D

 32 34  0     0  0  0  0  0  0999 V2000
   -4.6715    1.5946    0.2114 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   -0.5001    1.1246 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -0.7516   -1.0343 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    1.2313   -0.1817 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.6982   -0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508   -0.8065   -0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4281    1.0752    0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    0.4476    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    0.5865    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.7545   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035    0.3363    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.1878    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -0.0917    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.8567   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -0.8829   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.4219    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -0.2216    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    0.7269   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.9787   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -2.0566   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    0.0459   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9229    0.4412    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3033    0.7905    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.0129    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    1.2713   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -0.4147    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    1.2763   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    1.4022    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.6447    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274    1.0475   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -2.8871   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -3.0182   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  3  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66702981

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.08
11 0.04
12 -0.14
13 -0.15
14 -0.15
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 1.16
22 0.4
23 0.54
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
4 -0.34
5 -0.36
6 -0.57
7 -0.56
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 6 11 15 22 rings
6 10 11 15 16 19 20 rings
6 8 12 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03F9CE8500000001

> <PUBCHEM_MMFF94_ENERGY>
49.9218

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113340791788020801
10299344 5 17967250896874541603
10354089 29 17312821580786647416
10411042 1 17908140229619557295
106641 1 13695876934806220441
10670039 82 18130790002234156089
10730089 173 18411419501689318889
11315181 36 17489592294330114337
11524674 6 17203607103452880367
11719270 70 17489871514607744286
11796584 16 18272934951467393310
12236239 1 18186801400600239072
13533116 47 17703508779357017678
13914758 101 15123519077402602555
14150022 121 14346068695338714295
14251752 14 18410855447517605632
14251764 18 18113616794232675499
14251764 46 18272368668428763984
14933364 13 18411982472574296784
15183329 4 18343587321677131578
15419008 47 17132110230275170081
15461852 350 17632573898802641813
15716309 27 12684812221006798681
1577012 14 18259978280311568491
19489759 90 17917993880278809825
20281389 69 18259702298176185636
20554085 129 17632284653713933187
20681677 155 18333730256148743314
21033648 29 17559939052501696546
21267235 1 18337394941452455171
21641784 216 15430320175399846790
220451 1 17385719214176646482
22224240 67 14779268622512646449
23035841 295 18335136492681086786
23402539 116 18202558506170040557
23536379 177 18408886248299588226
23559900 14 18059849622966651904
29717793 49 18410298025698693518
3004659 81 18408325493264450212
3009799 131 16845574214441943249
335352 9 18413105083211346149
3545911 37 18343582932452637507
3633792 109 13973695996684030365
4073 2 18114466772872409586
5385378 56 18271252604129476243
542803 24 17894346696078815434
559249 180 18411135866149139471
5969126 39 13470692512578857515
59755656 215 18201160970766840870
59755656 520 18408598176317057751
7226269 152 18202284697583612745

> <PUBCHEM_SHAPE_MULTIPOLES>
439.53
21.78
1.47
0.91
1.08
0.48
-0.05
-5.21
-0.26
-1.8
0.15
1.25
-0.02
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.977

> <PUBCHEM_SHAPE_VOLUME>
245

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$