994
  -OEChem-10241504543D

 23 23  0     1  0  0  0  0  0999 V2000
    1.5126   -1.5170   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -1.0557    0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    1.6317   -0.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    0.9673    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.7241   -0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7477    0.4556    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    1.2985   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -0.8457    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -0.6854   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    0.8263   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.3178    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.4819   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    2.0421    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    0.5098    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.9046   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    2.3178   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.5037    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    1.5351    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    2.5966   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    1.4769   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -2.3361    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455   -0.8494   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -2.4389   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
994

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
4
7
2
9
8
12
15
6
5
14
11
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.99
4 0.14
5 0.33
6 -0.14
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000003E200000001

> <PUBCHEM_MMFF94_ENERGY>
22.4289

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408036329589904613
12716758 59 18114178636047481473
12897270 3 18338241569067768236
12932764 1 17968104092090884152
14325111 11 18335136501234240817
15219456 202 18410011065410675921
15310529 11 18341330084519278085
15775835 57 18059578065037577574
16945 1 18265902354097880201
17990270 104 18342182124542483390
18186145 218 18260546680451744933
18619055 16 18411980282024619377
19973954 147 18335424573038151069
20201158 50 18341894052211299359
20645477 70 18341891892243708831
20653085 51 17676491622915785893
20671657 53 18269848531911697766
21501502 16 18411704287558300617
22802520 49 18334299760053141169
23552423 10 18186802495553188059
23559900 14 18338226056484613482
2748010 2 18409733996970028243
3248919 1 18202284675760486337
369184 2 18409171017257816977
57812782 119 18335696126629611598

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.19
1.63
0.87
0.44
0.01
0
0.46
0.61
0.35
0.08
0.01
0.09
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.976

> <PUBCHEM_SHAPE_VOLUME>
131.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
