9794203
  -OEChem-04182405033D

 29 30  0     1  0  0  0  0  0999 V2000
    1.4306    2.9154    0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.4952   -1.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    1.6950    0.3896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6000    1.7516   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    0.4561    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    0.6313   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -0.6637    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.4170   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    0.8340    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -1.8225    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -0.7419   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.8616    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070   -0.2161    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -1.4938   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -1.4057    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    1.7515    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    2.7143   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.6990   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    2.9658    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    3.7381    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -0.6481    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    1.2649   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.7656    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.6940    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.7744   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -2.7642   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -0.1081    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -2.4005   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -2.2378    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9794203

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
6
13
3
9
12
5
8
7
2
10
14
18
4
17
16
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.99
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.16
15 -0.15
19 0.36
2 -0.62
20 0.36
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 0.41
4 0.14
5 -0.14
6 0.17
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
6 2 6 9 13 14 15 rings
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0095729B00000001

> <PUBCHEM_MMFF94_ENERGY>
37.2905

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18410571751779344523
13221675 6 18410578383329999975
15076042 46 18060707186692319905
15276787 5 15697719216202711071
15375462 189 18336272270759463706
16752209 62 18050836737586881517
16945 1 18337381733784370189
17349148 13 17677337100687964090
18522851 12 18337964410575589403
19422 9 18338246993658734439
20291156 8 18337393725581142894
20361792 2 18340194224403798111
20442098 301 18130221657305581055
20645476 183 17321824149655290876
20645477 70 18267293412923136703
21634736 98 18335712598393687806
21731516 1 18337100194420092835
22445834 79 18340771545755583121
2255824 54 18265337389910571572
23402539 116 18261392201094422454
23419403 2 14287150264392696832
23463225 33 18412267203141349743
23552423 10 18266737068355077253
2748010 2 18267282279972305188
465052 167 18340217353641892211
7364860 26 18199748214094034632
74978 22 18341604928293272077
81228 2 17765697045549999032
83771 10 18408609140698040521
94968 8 18334296508610229035

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
5.73
2.4
1.01
1.49
0.97
0
-2.76
0.07
-0.83
-0.13
0
-0.19
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.055

> <PUBCHEM_SHAPE_VOLUME>
165.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$