156908004
  -OEChem-12282220323D

 37 36  0     1  0  0  0  0  0999 V2000
    0.2490    0.1165   -0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.7614    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -3.4336   -0.3574 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.6506    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886    0.7860    0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -1.0717    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    2.1520    0.0681 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0071    0.8982   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -0.1941   -0.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8073    3.2334   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    1.8307    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    2.6459    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -1.6017   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.2245    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -2.2890    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.1852   -0.5166 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7872   -0.4987   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -0.1228    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    0.5783   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    1.1866   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -0.2172    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348    2.8579   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    4.1262    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    3.4554   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    1.2636    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    2.7795    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    1.2863    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586    3.6696    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    2.0409    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    2.6550   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -2.2591   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -1.5789   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    1.2752   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.5886   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -0.2567   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.1882   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    0.5829    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
156908004

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
2
41
21
23
26
76
78
49
53
37
59
51
71
15
60
19
40
74
52
9
63
69
39
54
35
17
8
5
3
82
6
75
64
34
61
28
73
45
31
32
29
12
65
62
79
14
81
72
27
20
33
57
38
48
67
18
10
66
83
47
58
16
70
43
77
36
44
25
42
50
4
22
55
56
11
80
13
30
7
24
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.5
11 0.5
12 0.5
13 -0.11
14 0.66
15 0.91
16 0.12
18 0.66
2 -0.57
3 -0.9
37 0.5
4 -0.9
5 -0.65
6 -0.57
7 -1.01
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 16 anion
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 3 4 15 anion
3 5 6 18 anion

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
095A39E400000001

> <PUBCHEM_MMFF94_ENERGY>
44.8192

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.118

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18266742583251548603
11357001 24 18408884040428091067
12173636 292 18266177219283810293
12532896 13 18126000464736593253
12553582 1 18194133025428145479
12788726 201 18262254316203581919
12824470 246 17895179043756343490
13083527 12 18051402174109894468
13296909 8 18408039606749736460
13538477 17 18260827051510986644
13583140 156 17916280828541967274
136203 1 18411134732177026787
13764800 53 18201721704237335025
14178000 22 18120082897324535805
14178342 30 18335132060517664194
14289901 80 18335978749011443578
14787075 74 17755294909921297680
15279307 12 18042960978314155210
15309172 13 18122910819824995233
15342816 4 18122348148918133782
15375462 189 18043817691436007675
16945 1 18337680697968234596
17357779 13 18059560451925251567
1741750 31 18269272357205605560
1813 80 18125172772999429639
18186145 218 17629766660733271660
18222031 100 17842278348231189023
19049666 15 17845383150013815294
200 152 17749945690946629754
20097449 115 18195246852318438759
20510252 161 18412824715766459618
20600515 1 18128839584622728177
20645477 56 18341056207355739612
21339142 36 18264759034099311791
21344244 78 17554910019751107051
21524375 3 17768512911945019517
21650355 55 18339359789910806107
21731228 192 18049725113971794457
22112679 90 18041008340416002908
22802520 49 17844544214040968012
22943178 12 17988931041956244630
23402539 116 18339635771603350286
23419403 2 17904170957106544317
23557571 272 18273218599375276212
23559900 14 18128817440040745926
3071541 236 18338792300050125117
312423 11 18114754810521822238
474229 33 18265329517968818885
5104073 3 18339067234598564968
532947 4 17259898520813193519
58734987 24 18409443666103147027
6049 1 17845949471764159094
633830 44 17484803710453701445
6442390 28 17984160166588027041
68521 5 18410291458240147007
6992083 37 17968375628824489108
7097593 13 18116704120041769002
7364860 26 17332812055084108295
7615 1 17821736052451275244
81228 2 18341337751278487959
88987 49 18337684022583905068
90316 7 18339650039547738123
9709674 26 18272084938383603574

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
6.88
3.39
1.26
7.71
0.31
0.03
0
-0.94
-5.49
0.08
0.37
0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.301

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$