124202075
  -OEChem-10201915523D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.8609    0.7707    0.7628 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.7937   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    2.3368    0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.1498   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    1.5538   -1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -2.3910    0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846    0.7323    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    0.1180    2.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    2.1362    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.6024    0.2601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4114   -1.1510    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -1.2430   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    0.0031    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.9519   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    1.1867    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.8118   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    0.1776   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    0.4471   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -1.5422    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -0.4129   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.6874    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -1.3558   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -2.0721    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -2.3318   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.8970   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986    0.0160    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    0.0013    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -2.6909    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.8477   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.0293   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -3.1146    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887    1.2408    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124202075

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
47
53
20
42
35
16
36
6
49
52
29
45
17
48
11
32
37
27
46
34
43
15
7
24
5
28
40
18
25
33
50
31
2
30
41
9
12
10
23
38
14
13
8
39
19
4
3
22
44
21
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.67
10 0.28
12 0.14
13 0.06
14 -0.14
15 0.66
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.43
20 0.08
28 0.15
29 0.15
3 -0.57
30 0.45
31 0.45
32 0.5
4 -0.27
5 -0.53
6 -0.53
7 -0.68
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 10 11 13 15 rings
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
20

> <PUBCHEM_CONFORMER_ID>
07672C5B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.6955

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15339117961722878514
11132069 177 18259704505762813823
11370993 144 18336265648273457458
11405975 8 18410569587859814562
11552529 35 18194958763240487058
11796584 16 13912618142914588929
12251169 10 18259707799991952886
12390115 104 18196100056689439404
12596602 18 17967816080274325889
12633257 1 18335129891601274106
12670543 26 10519712163716072355
12670546 177 11959429194141856067
12892183 10 18333741212351800555
13140716 1 17968388956097627703
13583140 156 16443326668691589068
13675066 3 17240197712258749486
13994607 96 17489316333711694625
14178342 30 18188501258151316859
14251764 38 17914907426143369921
14341114 176 18186516588845409068
14576447 43 7997972393094261082
14787075 74 18202561774687722921
14911166 2 11959720560755530767
15163728 17 15768956570682814361
15209294 21 18340770347312027479
15295992 7 18060126674580546418
15342168 16 18202283623651722068
17980427 23 18343025540666932781
18186145 218 18342732984542917686
193927 3 13479423716754966008
19784866 140 10231758864436440405
19784866 240 13190342331330014746
19862831 5 13254795724477853886
20645476 183 15339108044258192679
20645477 56 18261387828358850966
20775530 9 13264971816336385881
20871999 31 10879997960156758282
21637258 2 13840269234203559105
22182313 1 17605834703602049615
22646028 28 12757145771288953712
23227448 37 18131350830072403193
23379529 103 9220363219598119801
23559900 14 18059019376304358334
25147074 1 17751373991053248583
2748010 2 17462847575775186503
2838139 119 16916780726387795801
33382 64 12180140764956598849
351380 3 13190344556244471696
4028521 119 13973966510640496466
4259306 186 10809345563411260105
465052 167 12901558917993544577
474 4 18059858341860986602
5104073 3 18262789783394434890
58807428 26 18113335297401957242
633830 44 18060136544600223390
76465 3 11097847506456351144
90316 7 17603301548706221381
960060 61 9367340457825209714

> <PUBCHEM_SHAPE_MULTIPOLES>
368.49
10.69
2.04
1.37
4.3
0.16
-0.14
5.01
4.92
0.25
0.22
-0.89
0.24
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.473

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$