156908028
  -OEChem-12282218503D

 33 32  0     1  0  0  0  0  0999 V2000
   -3.3846    1.3062    0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    1.3586    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -2.1457   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -1.5331    0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.0535   -0.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.8006   -0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -0.6970   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.5587   -0.6750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3534    0.0547    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0418    0.7141    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    1.2398   -0.0819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6347   -0.6467    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -1.9819   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    1.1866   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -1.2686    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -0.7500   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.4503   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    0.1244    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    2.1752    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.4341   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -0.6489    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    0.2438    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -1.5201    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -2.0859    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -2.8574   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -2.0204   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    2.5684   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    1.7234   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    0.3241   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    1.1444   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    2.0751   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    1.4011    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -2.9860   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156908028

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
53
71
9
74
77
36
59
62
64
80
30
63
15
47
44
45
60
52
70
33
21
38
50
20
76
32
55
48
14
81
83
79
78
65
28
13
57
67
66
10
56
84
75
22
35
23
68
25
69
2
72
27
37
58
31
42
85
46
82
7
6
51
16
34
61
12
41
73
24
8
49
17
3
19
43
18
4
40
5
29
26
39
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.57
11 0.28
15 0.66
2 -0.57
20 0.37
27 0.36
28 0.36
3 -0.65
32 0.4
33 0.5
4 -0.57
5 -0.73
6 -0.99
8 0.33
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion
3 7 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
095A39FC00000001

> <PUBCHEM_MMFF94_ENERGY>
20.5856

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.81

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18270963440633492920
10922523 26 18334014969155904238
11987891 36 18411985788500065294
12138202 97 18336536166767315333
12173636 292 18341900684068332165
12382932 28 18272366439114215530
124424 183 18342730780691723688
12500047 106 18342732988399742538
12553582 1 18126006215550427543
12932764 1 17988363800760652032
13296908 3 18201726141270874086
13380535 21 18410303522534353421
14115302 16 18341055129376866560
14144814 61 18412549829084724192
14178342 30 18341887515492322496
14648413 74 18410291440876038208
15219456 202 18411420634922277612
15279308 100 18116709621261807501
16945 1 18190462653734679236
17990270 104 18410299107756502438
18186145 218 18334018272270773268
18511873 20 18336828572240595826
18522853 266 18410859854001115972
18619055 16 18412547587280743644
19422 9 18187088381313625194
20279233 1 18060692897035257290
20645477 56 18333447634183948157
20645477 70 18409165549538180599
21069387 34 17559944442284739334
21501502 16 18409450322996448796
21524375 3 18268143159439125713
22802520 49 18407757032192949925
23402539 116 18200018557048400597
23463225 33 18410015420496996962
23559900 14 18272932683950955522
2748010 2 18271253702881429503
31174 14 17700977910027285033
3248919 1 18342735204497599572
58051976 100 18333737909395186743
6333449 129 18410572886045985877
69090 78 18410570661326831567
74978 22 18409165493676881068
81228 2 18191576665731111875
93112 12 18335140873384289372
9709674 26 18410862070104579071

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
6.36
2.08
1.11
0.75
0.58
0.02
0
-0.36
-0.31
0.25
-0.09
-0.2
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.29

> <PUBCHEM_SHAPE_VOLUME>
166.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$