273707
  -OEChem-04192417433D

 28 29  0     1  0  0  0  0  0999 V2000
    0.6400   -1.8074   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.8306    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.0033    0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    1.3728   -0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -0.6077    0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0442    0.6263   -0.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4431   -0.5384    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.5446   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -1.1191    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    1.1155   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -0.5619    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    0.5483   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.8603   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.8951   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -3.1572   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    2.7222    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -0.3904    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.4101   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -1.9731    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    1.9695   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515   -0.9880    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673    0.9666   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -3.2242   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -3.9932   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -3.2008   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    2.2588    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    3.7367    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    2.7742    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
273707

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
24
15
23
16
2
31
18
27
30
17
20
9
21
13
19
8
22
10
7
14
5
29
26
6
28
11
12
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.41
10 -0.15
11 -0.15
12 -0.15
13 0.66
14 0.66
15 0.06
16 0.06
19 0.15
2 -0.41
20 0.15
21 0.15
22 0.15
3 -0.57
4 -0.57
5 0.37
6 0.37
7 -0.11
8 -0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
4 5 6 7 8 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00042D2B00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0318

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.552

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18340206409431790604
10608611 8 18333445439671612861
10980938 120 18410294756447943585
11680986 33 18333736823232554507
12839892 36 18050833709207819834
13380535 21 18334585671857623561
13380535 76 18189329246436032363
14648413 74 18335979796524553625
15219456 202 18333449859187432225
15490181 7 18124593347408483708
15502708 68 18339081621831728896
16945 1 18342175565852979243
18186145 218 18058179503453789449
19049666 15 18335698313063780109
20600515 1 17611445464267263680
20645477 70 18409160005310102783
20711985 344 17332246394774221026
20871998 184 17684657918981358227
21029758 11 18122900932630470542
21061003 4 18194694674227645291
21501502 16 18335140895180703613
21639500 275 18341885320658668741
22182313 1 17968093136531385727
23402539 116 17761762979960746206
23419403 2 17681796715143390372
23559900 14 18186519895157980279
2748010 2 18186519904196164815
3071541 158 18189336779576502622
3071541 250 18268156361572267494
458136 41 18193581048978385145
4663303 62 18411979156727331089
495365 180 18270943735297333841
5902787 121 18115301168357618514
6049 1 18114754750233952891
633830 44 17916320509133196489
7364860 26 18412825784975698890
81228 2 17475519369891133186
84936 31 17988348317688548990
9709674 26 18334577945296393323

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.85
2.99
0.93
3.29
0.52
0.04
0.07
0.03
-4.07
0.07
0.04
-0.18
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.686

> <PUBCHEM_SHAPE_VOLUME>
171.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$