118728713
  -OEChem-03242312473D

 34 37  0     0  0  0  0  0  0999 V2000
   -3.4561   -0.9732   -0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -3.3725   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -3.2389   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    3.9201   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -0.9093   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.5917   -0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    0.2396   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    1.3661   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    0.3075   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.8525    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -0.5609    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.9874   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    2.6016   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -2.1667   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    2.7694   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -2.1559   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    1.4689    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.3757    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    1.7200   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -0.7551    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    0.6482    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.9904    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    3.4901    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -2.4564    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    2.5481    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    1.4941    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    1.1442   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    2.7628   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.3656    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    1.0978    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -4.0663   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385   -0.6040    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -0.4001    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -2.0242    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118728713

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.03
11 0.12
12 0.08
13 -0.14
14 0.62
15 0.62
16 0.09
17 -0.15
18 -0.15
19 0.3
2 -0.53
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
4 -0.57
5 -0.29
6 -0.47
7 0.11
8 -0.03
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
5 5 7 8 10 11 rings
6 10 11 17 18 20 21 rings
6 5 7 9 12 14 16 rings
6 6 7 8 9 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0713A80900000001

> <PUBCHEM_MMFF94_ENERGY>
100.9195

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197752507197353184
10411042 1 18050566549626430406
10616163 171 18337672997091632344
10693767 8 17986367040928323919
10967382 1 18338797947720999278
1100329 8 18194124255389172411
11578080 2 13441064697987976040
11680986 33 18050573936758565783
12173636 292 18338792308714224876
12553582 1 18266457800885821236
12788726 201 18334857225544426496
13027679 85 18339358698957341125
13140716 1 18122632909771224355
13583140 156 16950847968740236688
138480 1 16609695662533061623
14178342 30 18264191527570497032
14223421 5 18194688064003600451
14787075 74 17534350233983661594
14790565 3 18411149034371403241
15042514 8 18409449206299969514
15196674 1 18410292501664011628
16752209 62 18337940229861798408
16945 1 18122340448019899604
193761 8 18050567335346261655
19591789 44 18267306439157959910
20261772 1 18339653342040069963
20510252 161 18343019978156977840
20739085 24 18191331418598367009
20775438 99 16760518413274775407
20905425 154 18197500623316690126
21029758 11 18340477971787577381
21029758 27 18261119633199382213
21267235 1 18409456911935515546
22182313 1 18267597814245349703
2334 1 18410854395113565396
23402539 116 18271235105683223591
23557571 272 18272379680788435628
23558518 356 18188780418087043560
23559900 14 18271803485540845582
238 59 16455977391593410245
2748010 2 18410851062139906964
3091708 16 9274586743163616872
335352 9 18122623860354025710
34934 24 18266732665897450234
350125 39 18194690263005873968
352729 6 18123464977879985324
5104073 3 18410570652969168784
54173680 148 18410291441012726892
7364860 26 17402891125018147308
9709674 26 18198624324490187270

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
6.8
3.86
0.66
3.58
0.57
0.07
-0.47
0.84
-2.34
-0.23
-0.21
-0.05
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.999

> <PUBCHEM_SHAPE_VOLUME>
218.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$