70640796
  -OEChem-05102405173D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.9384   -1.5086   -1.0425 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -2.2786    0.6492 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301   -0.9899    0.9786 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -1.3040   -1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -1.9355    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.8375    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.4394   -0.1382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6477    0.9864    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -0.1113    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.0269    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    1.2629   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    2.2223    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    0.7692    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364    2.3605   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -1.0501   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.1623    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.4352   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    1.7953    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    0.1198    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.9870   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -1.0696    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    3.0844    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    0.2653    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    1.8472    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.4413   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    3.3304   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    0.7879   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    1.2140    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    2.4644   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -2.2659   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640796

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 -0.14
11 -0.14
12 -0.15
14 -0.15
15 0.66
16 1.16
17 0.14
2 -0.34
21 0.15
22 0.15
26 0.15
3 -0.34
30 0.5
4 -0.65
5 -0.57
6 0.14
7 0.06
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 4 acceptor
1 5 acceptor
3 4 5 15 anion
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0435E49C00000001

> <PUBCHEM_MMFF94_ENERGY>
31.5404

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411981377557830078
11322862 65 18265053535701294653
12553582 1 18337670948292161442
13296908 3 18413390912751839374
14251745 187 18340759386402591856
14790565 3 18122066399343486833
15219456 202 18343019982362144136
15375358 24 18341885286415104736
15635459 17 18273219702949918638
16945 1 18192141827223685353
19141452 34 18201442519084945323
19591789 44 17978230452955604841
19868273 293 17749951051023415861
20201158 50 18129659691062921484
20279233 1 18343297055097635656
20645476 183 17241333447661558673
20645477 56 18261388919001358725
20645477 70 17988354876061211092
20871998 22 18337397152975315489
20871999 31 18334569153308168237
21501502 16 18339641144702090744
22213442 358 18338234976419751256
22721475 48 18341617065543705482
22802520 49 18341327807996863064
23402539 116 18113329822019813232
23419403 2 12368391917640376057
23557571 272 18410582790320003572
23559900 14 18338791214051029808
2748010 2 18263911289180818577
2871803 45 18410571816662621054
3312278 4 18411419509962801040
58051976 378 18412259528546734972
7364860 26 18051414272885561601
81228 2 18334573529737788353
83771 10 18341617069743876744
8809292 202 18339362946653506026
9709674 26 18200029513346013692

> <PUBCHEM_SHAPE_MULTIPOLES>
316.29
6.78
2.4
1
3.15
0.11
0.18
1.32
0.63
-0.93
0.1
0.1
0.24
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.021

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$