10394
    alatis_output_mol

 22 22  0     0  0  0  0  0  0999 V2000
    1.0428    1.2018   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -1.2125   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.0131   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.2064   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.2078    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.0369    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.0077   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    0.0016    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -0.0066    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    0.0071    0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    0.0785    1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -0.0845   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    2.1471   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -2.1615   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.8333   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.9055   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    2.1554    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -2.1495    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.8176    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    0.9607    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    0.9278    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308    0.0620    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
 10  8  1  0  0  0  0
 10 21  1  0  0  0  0
 11  9  1  0  0  0  0
 11 22  1  0  0  0  0
 12  9  2  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
10394

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.08
12 0.66
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.45
22 0.5
3 -0.57
4 0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
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>
2

> <PUBCHEM_CONFORMER_ID>
0000289A00000001

> <PUBCHEM_MMFF94_ENERGY>
22.4254

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408884040301373692
11062470 55 18260265239681590335
11471102 20 18409162216933137620
12251169 10 18410013247190700243
124424 183 17603578630142449125
12500047 106 16732975427860019227
13922767 16 18410006645799715940
14144814 61 18343303652161932635
14251717 144 18411414012114505319
14252887 29 18336270059204928962
15775835 57 17346320392675275795
17844478 74 17968092001758089156
200 152 18271794727664653541
20201158 50 18114180817527078803
20279233 1 17749107781824452267
20281407 28 17095526166793002155
20645477 70 18263913355012719471
20871998 22 18126288532778597774
22485316 2 16298382461406211666
23402539 116 17604139394242392567
23402655 69 18341323414625062693
26918003 58 18261115179798123657
2748010 2 18050834534526686654
57812782 119 18113053831309897773
581208 293 18409726270466391558

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.61
1.12
0.87
4.45
0
0.02
0
1.6
-0.88
-0.05
0.67
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.599

> <PUBCHEM_SHAPE_VOLUME>
131.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
