350050
  -OEChem-05052415143D

 24 24  0     0  0  0  0  0  0999 V2000
    0.0002    2.6503    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.6505    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    1.6824    1.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    1.6825   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -1.6826   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -1.6821    1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    1.8286   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.8294    0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -1.8288    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.8290   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -0.6714    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.6716   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.6715   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.6713    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4201    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4203    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.4598    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -1.4598    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.4600   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.4602   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    2.2037    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    2.2039   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -2.2038   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -2.2033    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  2  0  0  0  0
  8 20  2  0  0  0  0
  9 19  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
350050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.57
11 0.03
12 0.03
13 0.03
14 0.03
15 0.54
16 0.54
17 0.71
18 0.71
19 0.71
2 -0.57
20 0.71
21 0.5
22 0.5
23 0.5
24 0.5
3 -0.65
4 -0.65
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 3 7 17 anion
3 4 8 20 anion
3 5 9 19 anion
3 6 10 18 anion
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0005576200000001

> <PUBCHEM_MMFF94_ENERGY>
69.978

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122626041791177770
11206711 2 18265613367450495381
11680986 33 18339072701543344762
12553582 1 18122628524451125419
13140716 1 18410575041713406401
13380535 21 18410867559051404901
13583140 156 16950561017801471513
14178342 30 18341043107536974505
14223421 5 18337954618002259675
14614273 12 18260256469706700757
16945 1 18122626325221998625
18186145 218 18338237055094031100
193761 8 18410856563934756871
20510252 161 18127977626840210985
20511035 2 18412538791213939388
20600515 1 18052255086417486978
20691752 17 17821447954445024530
20905425 154 18341897454120660670
21501502 16 18410855464423129095
22182313 1 18410856572524691638
22802520 49 18271815587787975564
23184049 29 18338231575021631890
2334 1 18410293644046106626
23366157 5 17967816050910881654
23388829 49 18124871515329000205
23558518 356 18334295383360387739
23559900 14 18198347256846754822
2748010 2 18410855460128161909
350125 39 18410018736079666331
7364860 26 18273215300945673314
74978 22 18338516326689013830
81228 2 18261394507217404521
8809292 202 18263085413829140891

> <PUBCHEM_SHAPE_MULTIPOLES>
352.9
5.48
3.02
1
0
0
0
0
0
0
0
0
0
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.024

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$