5312439
  -OEChem-12272214543D

 51 50  0     0  0  0  0  0  0999 V2000
   -3.3298    2.5846   -1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    3.2424    0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -2.4310   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -2.7676   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -3.0671    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -2.1286   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -2.7894   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339    2.2419    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.7734    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -2.4055   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    2.1888   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    0.3058   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -1.3223    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    2.5752    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -1.8627    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -0.6545    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    2.4237   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -0.7139    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    2.8067   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -1.3414   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -2.7614   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -3.8562   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -2.4360    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -2.7565    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -4.1550    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.0471   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -2.4912   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500   -3.3754    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880   -3.1644   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    1.6557    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    3.2781    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    2.4029   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    1.9570    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -3.4896   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -2.0214   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    2.8526   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    1.1782   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.1189   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.1570   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -1.2570   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -0.7241   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    3.6106    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    1.9477    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -2.4978    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -0.3655    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    3.0597   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.3800   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -1.3077    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -0.6415    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    0.2987    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    2.8182   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 51  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312439

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
12 0.14
15 -0.29
16 -0.29
17 0.06
19 0.66
2 -0.57
44 0.15
45 0.15
51 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00510FB700000001

> <PUBCHEM_MMFF94_ENERGY>
3.7973

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18121506756761965345
10708813 3 18053674847359052587
12038231 1 18266741285727988767
13122387 1 18339364041611710195
16760501 71 18195541491914004171
17859628 37 18269560605615059950
19734167 9 18056454207096696768
19930381 70 16320337857714836339
20621476 13 17546432844565058295
20621476 7 18338524143582428531
20765182 5 17981044425254314616
22113638 7 17620752121136698799
3014063 31 18338513152718816158
3052486 1 18263088730198086254
5282274 181 18267594511088509624
6433294 58 18411135822908997824

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
8.6
5.62
1.05
0.65
1.99
-0.07
-1.56
-1.78
2.73
0.65
0.29
0.05
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.448

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$