18744
  -OEChem-10261500203D

 31 32  0     1  0  0  0  0  0999 V2000
    0.7513   -2.1638    1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -2.5448   -0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.2521    0.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4785    0.4494   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    0.1524    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.4911   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -1.7643    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    0.3873   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    0.2711    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    1.5683    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.5470   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    0.7577   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921    0.6413    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    1.6073    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -0.5079   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.8846   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    0.5693    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    0.0750    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.4835   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.0443   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    0.2769   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.0809    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    2.3820    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -1.3908   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.9424   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086    0.7392    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    2.4456    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -1.3158   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840    1.1716   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718    0.5997    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -3.1374    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18744

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.2
30 0.15
31 0.5
4 0.14
5 -0.14
6 -0.14
7 0.66
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 7 anion
6 5 8 9 12 13 16 rings
6 6 10 11 14 15 17 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>
0000493800000001

> <PUBCHEM_MMFF94_ENERGY>
45.9561

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18040439905936965717
11543360 7 16271923839402273340
12119455 92 18260544515719460925
12236239 1 17704353239195065829
12403259 415 18334298660446899221
12500047 106 18339922740085416230
12592029 89 18186519869441067283
12633257 1 18337374046563349480
12788726 201 17696731617607070670
128620 24 11240001157114131968
13583140 156 16443609298693002116
13675066 3 17748827427675885408
14004511 7 18413390942616338828
14252887 29 9151168762053412612
15309172 13 18333733511490918405
1813 80 17339286610429170095
18186145 218 18342744004838018964
192875 21 17775288253077590528
200 152 16630526241297659844
204376 136 18408606984671943695
20645477 56 18262233425836290004
20645477 70 18342738468926010982
21033648 29 18334842922918981476
21069387 34 16845025524022759014
21501502 16 18120658199978180348
21524375 3 18409732867573250255
21618674 25 18059847407422773424
22079108 93 18200886157727102299
22854114 59 18187368722703968505
23184049 59 18334577936389668316
23402539 116 17917991663527468009
23402655 69 17704355463555809820
23558518 356 17829605411510469960
23559900 14 18272653472337464392
25 1 18341614802227867702
265663 24 17704070681242966581
3082319 5 16702303455338251669
351380 180 18201718440162689664
4340502 62 18341068345729682675
465052 167 16298968540185861665
474 4 18202283623467365408
5104073 3 18339073917293377338
633830 44 18201728318592504813
69090 78 18343300387775973214
7495541 125 15194992899517117975
81228 2 17756707799084345523
83771 10 10881396543352565124
9971528 1 17775569711317491196
9981440 41 16695231594275428016

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.03
1.79
1.16
0.83
1.1
-0.01
-3.88
-0.24
0.59
-0.27
-0.8
-0.07
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.487

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
