137321157
  -OEChem-08092309103D

 43 45  0     0  0  0  0  0  0999 V2000
   -2.9929    2.8212   -0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -2.0862    0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    1.6524   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.3979    0.3324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.7606    0.4821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -3.5600   -0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911   -1.5700   -0.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -1.8064   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.5614    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -2.9464   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.4692    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -2.2671   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -1.2368   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.4900    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -2.7700    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768    0.1724    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -3.9497   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    4.1801    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    2.8642    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -1.2392    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    4.5815   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    5.2895    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    0.1009   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    0.4346    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    1.5544   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.5144    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -3.6213   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782    0.8942    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -4.9922   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    1.9086    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    4.0374    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    4.7268   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    3.8040   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437    5.5118   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    6.2114    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    4.9965    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    5.5116   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981   -0.7465   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.7996   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -0.2135    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    2.5351   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156    0.8320   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.2835    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  2  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 20 23  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137321157

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
35
31
25
4
24
19
36
28
10
22
32
33
13
12
14
5
34
6
15
3
2
37
30
27
17
16
20
23
8
9
18
7
11
29
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
11 0.11
12 0.44
13 0.44
14 0.11
15 -0.15
16 -0.14
17 0.02
18 0.06
19 0.57
2 -0.57
20 0.54
23 -0.14
24 -0.07
25 0.28
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.37
38 0.4
39 0.15
4 -0.6
40 0.15
5 -0.54
6 -0.62
7 -0.85
8 0.01
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
3 18 21 22 hydrophobe
5 6 8 10 12 17 rings
6 4 8 9 10 14 15 rings
6 8 9 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
082F5AC500000001

> <PUBCHEM_MMFF94_ENERGY>
108.7684

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.208

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906735056999068366
10670039 82 18335432270632415412
10871710 139 18411702084276903637
10937287 8 18194966232146150240
1100329 8 18122067769479238955
12173636 292 18339917100271227822
12403260 363 18193822757011625362
12788726 201 18334851744881248778
13140716 1 18193003839823270579
138480 1 16393806533097706656
13911987 19 18336532894160926991
14508225 48 17982159329739178119
14790565 3 18341057311484309233
14955137 171 18047769362117254027
18336668 15 17897443024165780908
19427546 62 17690280409361767393
19611394 137 17754469163293188874
19930381 70 17257086498576659816
20101258 96 18047763881385582410
20510252 161 18343019956624229507
21033650 10 18190769547345868668
21049683 271 18044657731742126591
22122407 14 15502664827549729638
22907989 373 18337654344191051997
23558518 356 18048029671532429851
23559900 14 17837485624084079272
283562 15 18410573964162093467
350125 39 18195812860072849251
474 4 17043725722004408577
532947 4 17402609044271836212
5364581 5 7852999465954004806
6287921 2 17255413621752959509
6371009 1 17904740207919458440
7808743 9 18411139126266401808
9981440 41 18122336874554447073

> <PUBCHEM_SHAPE_MULTIPOLES>
476.96
9.02
6.98
0.74
17.15
7.63
-0.01
3.38
-1.41
-6.33
-0.26
0.18
0.18
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.515

> <PUBCHEM_SHAPE_VOLUME>
262.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
