127267400
  -OEChem-06192423273D

 34 35  0     1  0  0  0  0  0999 V2000
   -0.3711   -2.1950    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    1.8416   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    1.3335   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -0.4536   -0.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -0.4769   -0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -0.7715   -0.5742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4889   -0.8118    0.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2484   -2.1821   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -3.0040    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.2004    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    1.1409    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.9598   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    0.8410   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    1.6742    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.8311    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    0.8987    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    2.0682    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.4257   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.0348   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -0.2922    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.2731   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -2.5043   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -3.2321    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -3.9435   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -1.2116    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    1.7791    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -2.0112   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    2.7186    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -0.0188    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3521    2.1020    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    3.0078   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    0.9728   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    0.0391   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.3933    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127267400

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
3
7
14
21
8
9
20
12
4
18
6
13
5
17
15
16
10
11
19
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 -0.14
11 -0.15
12 0.16
13 0.62
14 -0.15
15 0.39
16 -0.14
17 -0.3
18 0.28
2 -0.57
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.73
5 -0.62
6 0.3
7 0.42
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 4 donor
5 1 6 7 8 9 rings
6 5 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0795F24800000001

> <PUBCHEM_MMFF94_ENERGY>
44.3737

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18197210567237759184
10681291 71 18410014316943642009
10922049 32 18411140221298445747
11458722 120 18334851680778433888
11823591 26 18337379466516450077
122479 349 18408324414679123619
12500047 106 18341047514489411206
12532896 13 18335419079949267243
12954195 1 18130784603412610111
13464514 151 18412545405595723178
14123255 52 18410005508113365457
14251764 38 17910095143195866048
15099037 51 18343303652230504526
15415430 10 8862937282232294537
15534591 1 18411130364248385063
15775835 57 18410571765091299953
1741750 31 18341044194215999467
18186145 218 18411692162812662197
200 152 9367347015855265577
20602899 9 16128379306604383095
20621476 66 18409171034723159380
20645477 56 18409449215011041388
20645477 70 17203341035098294900
20671657 53 10303519633406049595
20681677 155 18409447020710008280
20723712 36 17530974565940706229
20871999 31 18270958054533422687
21250096 35 8502364538800144701
21524375 3 18411413986761367763
22182937 141 18339926021292750601
23402539 116 18272927232630089925
23402655 69 18273211984698469741
23419403 2 17623903064207485183
23557571 272 18199476630352919974
23558518 356 17900255617600854600
23559900 14 18201437013416881088
24859131 72 8790895081135674440
25 1 18412540989989430835
2637199 183 18341050727114327657
26918003 58 9295289430623562953
293599 30 18410294692097546965
298252 57 18342173354156227987
31174 14 11963683247848848630
347723 3 14979962458555807499
34934 24 18413103975077946762
3759504 43 18186805798346407907
559249 180 18413386540966216710
59755656 520 18186517717879008667
633830 44 18341609257736383799
77188 2 17255407540417034019
7832392 63 18338510953933171132
81228 2 17904744919799009363
81539 233 18263922138499933663

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
9.75
2.65
0.88
1.64
1.44
-0.01
-7.83
1.75
-1.9
-0.09
0.04
0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.078

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
