42993266
  -OEChem-05032420463D

 32 34  0     1  0  0  0  0  0999 V2000
   -0.4618    2.1919    0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    0.0050    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -0.2957    1.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.4776   -0.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5824   -2.0910    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.9133    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.2783    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -1.8882   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -0.9184    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    0.9757    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    1.4973   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    0.3024    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    1.5013   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.5208    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    0.9300   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    0.4718   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675   -0.7207    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -0.3696    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.8261    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -2.9203   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -2.4297    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -1.5373   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -1.4770   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -2.9783   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -1.8458    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    2.4426   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    0.3266    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    2.4452   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    1.5848   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860    0.7692   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -1.3750    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -0.7391    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42993266

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.15
14 0.4
15 -0.15
16 -0.15
17 0.16
18 -0.15
2 -0.48
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
4 0.3
5 0.14
6 -0.14
7 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
5 2 4 5 6 7 rings
6 3 14 15 16 17 18 rings
6 6 7 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0290067200000001

> <PUBCHEM_MMFF94_ENERGY>
61.1992

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.457

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261662797251737040
10608611 8 18260263006309451325
10967382 1 18411136944174854986
11132069 177 18272080626004089042
11370993 70 17385721391820050227
11471102 20 18410009936071543404
11615757 297 18202566176480581657
12236239 1 17418375792401614241
12715332 25 17988639697049904550
13140716 1 18197209463715884000
13583140 156 16806702123340334832
13862211 1 18412258416060462974
14787075 74 18189902087419717483
15196674 1 18409167701194891825
15219456 202 18260267434562859385
15309172 13 18273497866306286407
15375358 24 18187081741663444147
15375462 6 18334575698600703502
16945 1 18339366266737215314
18175812 5 18113618980038629053
18186145 218 17846498162225885704
200 152 18272365365403851497
20261772 1 18271526489118077655
20279233 1 18040721355091177243
204376 136 18341333387338559614
20645477 70 18340200800020126223
21267235 1 18410864239495196842
21501502 16 18123469375831473169
21682296 61 18056482738723530462
221490 88 18264493888509301338
22854114 59 18408324397288127968
23227448 37 18118688961615068028
23402539 116 17203611467213206472
23493267 7 17967807224125711601
23557571 272 17312821542232292573
23559900 14 17895751799204439138
26918003 58 18187080650340908904
2748010 2 18267591393332441498
2871803 45 18335137557579690488
296302 2 17676209056753228725
5104073 3 18335419019629600960
537710 114 18413390955496167304
633830 44 17988377995590733204
69090 78 18202561804499344814
9709674 26 18263927644278910767

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
8.58
1.93
0.95
1.73
0.18
-0.11
-1
0.31
-0.98
-0.19
0.75
0.24
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.966

> <PUBCHEM_SHAPE_VOLUME>
192.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$