59344590
  -OEChem-06282409283D

 21 21  0     0  0  0  0  0  0999 V2000
   -1.9435    0.2137    0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    0.8311    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -0.5481   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618    0.3444    0.4234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.2808   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.5030   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.9344   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -1.2881    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.1346    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    1.1421   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -1.0806    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    0.1001    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -0.1573   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.5708   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    1.7265   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -2.2391    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    2.0934   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -1.8732    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    1.2249    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -0.3860    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    0.7778    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59344590

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
8
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 0.87
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.65
20 0.4
21 0.5
3 -0.57
4 -0.9
5 -0.14
6 0.42
7 -0.15
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
038986CE00000001

> <PUBCHEM_MMFF94_ENERGY>
35.601

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040714775042959230
10465860 228 17986686878246206195
10980938 120 18335699425412492726
11471102 20 18187077360775683790
12251169 10 18259988188547639731
124424 183 16588015818995900957
14144814 61 18410293601413009751
14251717 144 18260823808663206023
14252887 29 17894915096683397778
15501101 241 18040152911721597252
15775835 57 18131354098389411377
17844478 74 17313098631514436052
200 152 18338222839416828871
20201158 50 17603302639591075267
20279233 1 16805322189192752883
20281407 28 15936411113223816275
20645477 70 17896302650209022823
20871998 22 18049157774910365322
21293036 1 11671782684866780984
22485316 2 14201393893528191224
23402539 116 16415755314913225460
23402655 69 18336254678974287717
23557571 272 15698283322129972233
2748010 2 17900239937281710622
581208 293 18186516618235122318

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
7.23
1.16
0.86
3.96
0.07
0.04
-0.76
1.59
-0.62
-0.02
0.46
-0.06
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.594

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
