821347
  -OEChem-03252308323D

 41 44  0     1  0  0  0  0  0999 V2000
    2.1674    1.8827    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.1174    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -2.6743   -0.0115 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1898   -0.9884   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -2.0120    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -1.3299   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -3.4543   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -3.6307    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    0.3752    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    1.4181   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -0.2850   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    1.0642   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -1.7117    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    0.6310    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.3917    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633   -3.0624   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.8062   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    2.0577   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    3.7841   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    3.4090   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    2.2077    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580    0.0220   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -3.7487   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -4.1028    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -4.6606    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -3.4881    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.5163   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -2.5117    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -4.1494   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -2.6306   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -2.7524    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    3.2129    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    1.7839   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    4.8363   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    4.1625   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    1.5278    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    3.2133    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    2.2389    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    0.8266   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -0.9187   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    0.2734   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
821347

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
11 -0.15
13 -0.15
14 0.08
15 0.08
16 0.37
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
27 0.15
28 0.15
3 -0.84
32 0.15
33 0.15
34 0.15
35 0.15
5 -0.14
6 0.1
7 0.14
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000C886300000002

> <PUBCHEM_MMFF94_ENERGY>
110.7112

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269530846719817128
10411042 1 18122065578946412206
10967382 1 17618219507829067641
1100329 8 18337960111956540585
11578080 2 17059191800146952739
12173636 292 18337670793858176260
12403259 226 18271524320602386634
12553582 1 17833274494507408103
12788726 201 18260829358046062386
13140716 1 18411412934035210865
138480 1 16825025136408210383
14022347 108 18046626977914971562
14178342 30 18336809945336743962
14790565 3 18195263134287179209
15042514 8 18408888446753560403
15081414 286 17835248113848400139
16087824 20 18410295801438552725
16945 1 18339356353577935402
19591789 44 18050291357969809983
20510252 161 18270116945302154120
20739085 24 17978259332204979195
22182313 1 18196925789367757836
2255824 54 17401207772489240407
2334 1 18266738171818572939
23366157 5 17321840650845775835
23419403 2 16387845595337483772
23558518 356 18334011731056693584
23559900 14 17476360973112530756
238 59 16743928517708968789
2748010 2 18268706293506142782
3091708 16 9200562105553908339
350125 39 18410581690333440249
352729 6 18410007711135994341
3886686 26 17904444504122376746
394222 165 17608383346011673208
5939293 188 16897359816177587391
59554788 170 18197224860904809470
7364860 26 17474103198830129001
81228 2 18194685001681440793
84936 182 17766829538099694392
9709674 26 18343581811387078310
9981440 41 18191303775803234778

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
5.7
5.25
0.76
2.37
3.04
-0.01
-3.8
0.97
-2.65
-0.57
0.43
-0.22
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.198

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$