100478
  -OEChem-10101916423D

 32 32  0     0  0  0  0  0  0999 V2000
    4.8817   -0.2583    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    0.2403   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -1.7450    0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    2.0336    0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -1.6309   -0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.8114    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.5718    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    0.6985   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    1.1914    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    0.0939    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.2111    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.3378   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.3575    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    0.9921    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -1.1096   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -0.3599   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330    0.7393   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -3.1748    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    0.6596    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.8865   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    2.2663    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.0223    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.2651   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902   -0.6490   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    0.6053   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246   -1.1491   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    0.7872    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128    0.0476   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    1.7244   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -3.5276    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -3.5365   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -3.5585    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100478

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.03
14 0.71
15 0.71
16 0.28
17 0.28
18 0.28
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.43
4 -0.57
5 -0.57
6 0.03
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 anion
1 4 acceptor
1 5 acceptor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0001887E00000001

> <PUBCHEM_MMFF94_ENERGY>
62.3282

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17918274238353111360
11796584 16 18412549786958562294
12236239 1 17748826310878964836
12346177 29 18341043120716969911
124424 183 17846780710991750176
12500047 106 18411979139737385512
13380535 76 18412543185203158847
13538477 17 18114457950423676449
13760787 19 18040152929075734362
13760787 5 15719384049910314914
14115302 16 18408324401683627364
14993402 34 18260544507092979941
15048467 5 14345794916273458253
15163728 17 17607233265434147269
15295992 7 17560804372384472113
15375358 24 17846776308761080456
16752209 62 18190167065917972907
16945 1 18411141346532320169
17804303 29 18341050804128326961
19422 9 18041565853083225926
200 152 14979952571135007685
20279233 1 17561086916707773164
20645476 183 17967530181797784787
20645477 70 16773798070085916332
20681677 155 18113899377168400576
20871999 31 18188491388547974982
23175994 123 17203618085900286640
23402539 116 18201151070899060349
23402655 69 16949999210372388084
23526113 38 17632022953045558814
23557571 272 18122896787987036912
23559900 14 18342172310864283736
23598291 2 17822300148934208756
26918003 58 13830125105381628909
351380 180 17560793329628135297
53748568 43 17603580850461199858
559249 180 18187078447170775282
58051976 100 18260266382037480662
59755656 215 18129658596126063581
59755656 520 18271533005437624995
69090 78 16988551425305553005
74978 22 18335136552710661793
77492 1 17749105616912969856
8272917 22 16734097934816616257
9709674 26 18057593459550485561

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
9.64
1.99
1.13
4.03
1.85
-0.12
-0.56
2.27
-2.83
-0.31
0.77
-0.11
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.765

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$