108814470
  -OEChem-06192423253D

 27 27  0     0  0  0  0  0  0999 V2000
   -3.3840   -2.7479   -1.0529 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -2.8179    1.1084 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -1.3211    0.1655 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    3.0381    0.1840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    3.3456    1.1343 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    3.4156   -1.0270 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    0.8868   -0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -0.8696    1.4113 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7907    0.1745   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -1.0708   -0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736   -0.5950    0.2115 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.5888   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -0.9995   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    1.2664    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    0.7849   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -1.4810   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663    0.3743    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -1.9532    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    2.7354    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -0.3361   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -1.2407   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    1.5299   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -2.5533   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    0.7495    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -2.0845   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -2.2166   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -1.3733   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
108814470

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.55
11 0.8
12 0.12
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 1.16
19 1.16
2 -0.34
20 0.57
21 0.3
22 0.15
23 0.15
24 0.15
25 0.37
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 donor
1 7 acceptor
1 8 acceptor
1 8 anion
1 9 acceptor
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12

> <PUBCHEM_CONFORMER_ID>
067C608600000001

> <PUBCHEM_MMFF94_ENERGY>
38.6469

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197480867501188290
10411042 1 18267305516019955967
10670039 82 18263380200070292436
11045515 52 18114178696066501053
11056379 131 18340779169370344438
11265709 11 18337676420412786279
11833330 49 18408040714851493685
12107183 9 17685768026858209698
12293681 160 17982991377085583741
12788726 201 18407760352561612970
13140716 1 18339652229965267577
13257819 101 13829031014366565011
13583140 156 17774143623203413374
14178342 30 18263919943845836210
14420673 8 17833829375146793130
14508225 48 18338788013868222397
14863182 85 15592744859992080211
15042514 8 18337399249098684393
15099037 37 18413389817503738478
1741750 31 18126283034987940912
17492 89 18410014300059821494
17539 30 18411971460715870213
1813 80 18127995180819773767
18927931 339 18412830183355143446
200 152 18114177570658780206
20510252 161 18342460305189574874
20645477 56 18195815072265485940
21033648 29 17488724715542656202
21041028 32 18265067992898621651
21065198 48 18187643575521636354
21065201 7 18339928096189696526
21339142 126 18343299279795990047
21339142 36 18410565219619189567
21426921 1 18411139104379952612
21524375 3 17829621551981990769
22182937 141 18057329392224334776
22224240 67 18055083060669317929
22943178 12 17987802887297255062
2297311 6 18342752827191520518
2306618 200 18130514045546024571
23402539 116 18341608248013322503
23419403 2 18119786239759799101
23557571 272 18272100361478891964
23558518 356 18189628145889886586
23559900 14 18410848897835241672
23845131 108 17621335537179602569
2748010 2 18268980050801331349
283562 15 18409166601784004211
3091708 16 8773835071741160489
312423 11 18114196241408558750
314173 85 18270694154695080655
4214541 1 18338800001459113366
5104073 3 18340763738006446514
53917941 68 18119794838442613493
573450 72 18188763951820916210
58779409 54 18338787945143204317
633830 44 11243061089321261003
68521 5 18410858763084678079
7364860 26 17692817399350861609
81228 2 18266480749154611579
9709674 26 18128257792284159758

> <PUBCHEM_SHAPE_MULTIPOLES>
360.96
9.31
3.58
0.86
14.69
2.74
0.12
-4.66
0.96
-5.2
0.13
0.19
-0.04
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.93

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
