31219
  DSViewer          3D                             0

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.1437    0.0012    0.1517 O   0  0  0  0  0  0  0  0  0  1
   -2.9197   -0.0378   -1.3207 O   0  0  0  0  0  0  0  0  0  2
    1.1751   -0.0111   -0.4186 C   0  0  0  0  0  0  0  0  0  3
   -0.2287   -0.0258   -0.9485 C   0  0  0  0  0  0  0  0  0  4
   -3.2933    0.0219    1.0807 C   0  0  0  0  0  0  0  0  0  5
    1.8177    1.2035   -0.2056 C   0  0  0  0  0  0  0  0  0  6
    1.8204   -1.2118   -0.1447 C   0  0  0  0  0  0  0  0  0  7
   -2.4679   -0.0086   -0.1843 C   0  0  0  0  0  0  0  0  0  8
    3.1225    1.2174    0.2872 C   0  0  0  0  0  0  0  0  0  9
    3.1253   -1.1978    0.3482 C   0  0  0  0  0  0  0  0  0 10
   -4.7839    0.0321    0.7904 C   0  0  0  0  0  0  0  0  0 11
    3.7762    0.0168    0.5641 C   0  0  0  0  0  0  0  0  0 12
   -0.3995    0.8451   -1.5937 H   0  0  0  0  0  0  0  0  0 13
   -0.3978   -0.9286   -1.5488 H   0  0  0  0  0  0  0  0  0 14
   -3.0457   -0.8623    1.6774 H   0  0  0  0  0  0  0  0  0 15
   -3.0286    0.9220    1.6457 H   0  0  0  0  0  0  0  0  0 16
    1.3172    2.1446   -0.4157 H   0  0  0  0  0  0  0  0  0 17
    1.3220   -2.1635   -0.3071 H   0  0  0  0  0  0  0  0  0 18
    3.6293    2.1631    0.4561 H   0  0  0  0  0  0  0  0  0 19
    3.6342   -2.1326    0.5645 H   0  0  0  0  0  0  0  0  0 20
   -5.0815   -0.8604    0.2300 H   0  0  0  0  0  0  0  0  0 21
   -5.3540    0.0558    1.7242 H   0  0  0  0  0  0  0  0  0 22
   -5.0629    0.9088    0.1963 H   0  0  0  0  0  0  0  0  0 23
    4.7921    0.0276    0.9482 H   0  0  0  0  0  0  0  0  0 24
  1  4  1  0  0  0
  1  8  1  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  8  1  0  0  0
  5 11  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  9  1  0  0  0
  6 17  1  0  0  0
  7 10  2  0  0  0
  7 18  1  0  0  0
  9 12  2  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31219

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
7
14
12
4
11
20
13
22
9
15
18
3
16
10
2
8
17
19
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
12 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
24 0.15
3 -0.14
4 0.42
5 0.06
6 -0.15
7 -0.15
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 6 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000079F300000001

> <PUBCHEM_MMFF94_ENERGY>
19.4347

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409722967926535436
11543360 7 9367053433766583305
12251169 10 18412827992625883791
12932764 1 18410291414989735463
13296908 3 17458059356916914247
14144814 61 18201717357746073718
14252887 29 17967535657759547194
15477762 27 7925919179511732752
15775835 57 17418375800369050291
177051 138 15647052676775574073
18186145 218 18343864415824110654
1986462 14 15864065451761426007
20279233 1 17676202472679309079
20281407 28 16950281771806772490
20645477 70 18263346023876112703
20715346 28 17748820821747055175
20767249 442 15554449574280594489
20871998 22 18055636110501185582
21119208 17 8070027757310958899
22485316 2 15502373439229381355
23048698 100 18202007616099697011
26918003 58 18333169466400016793
3248919 1 17561079215620473551
42 15 18186525388732258281
449060 50 18113620140017636420
69090 78 18187364367755129115

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.35
1.11
1.01
6.79
0
0.09
0.05
-2.64
-1.24
-0.05
0.69
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.963

> <PUBCHEM_SHAPE_VOLUME>
137.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
