121569217
  -OEChem-06192423263D

 34 35  0     1  0  0  0  0  0999 V2000
    1.1605    0.8935   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    0.2442   -0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -0.5650    0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    0.3447   -1.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -0.4048    0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.3467   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -0.6920    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -1.2928    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -0.5058   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.7350   -0.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1238    1.9359    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    0.3042   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    3.1829    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    1.6146    2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -0.5456   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -1.7964    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370   -2.1058    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -2.3150   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.3882    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -1.2103   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -2.2164    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.6161    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    1.0406   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    2.1719    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    3.0562    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    4.0487    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    3.4222   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    1.4352    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    2.4528    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    0.7345    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -1.1025    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -2.4568    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -3.0203    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023   -1.4742   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569217

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
34
19
53
51
35
55
49
37
17
28
14
50
9
41
48
52
21
47
8
36
2
33
20
54
32
38
40
45
42
26
39
43
44
23
24
16
25
22
30
7
15
27
4
3
13
12
18
5
31
10
46
6
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.02
10 0.48
12 0.3
15 0.62
16 -0.14
17 -0.3
18 0.1
19 0.1
2 -0.57
20 0.1
21 0.1
22 0.1
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.15
4 -0.41
5 -0.73
6 -0.01
7 -0.2
8 -0.2
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 5 donor
3 11 13 14 hydrophobe
3 3 4 9 cation
5 1 3 4 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
35

> <PUBCHEM_CONFORMER_ID>
073EFFC100000001

> <PUBCHEM_MMFF94_ENERGY>
19.4158

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18413666920377678487
10610426 29 18186795894014478413
10726558 24 11602813588726044857
10922049 32 8430314670965283633
11265709 11 18411143549607742009
11578080 2 18115849906312165652
11806522 49 18187364337742845382
12553582 1 18130514127477834167
12824470 246 18260261919545458650
13296909 8 18268425725031658956
13583140 156 17558809712584752546
13955234 65 17762626488036781297
14178342 30 18194404377498897774
14251751 93 8358249350286348329
14252887 29 17275113833332608350
15342168 16 14404889341387176138
17834072 14 18410846655582621448
18186145 218 14562531764936902805
18222031 100 17703515488385571527
200 152 18040718056355970138
20600515 1 18059862791589439297
20626108 58 18040704909355750979
20645477 70 14996573833205316114
20671657 53 17894632564801841095
21069387 34 17240490195183781702
21296965 67 18341897419824043673
22218785 32 12468633932634119747
23253445 4 17274819194407638507
23402539 116 18272081682439605943
23419403 2 17915713497136809121
23503958 8 18194677073689212394
23526113 38 17168429392853003333
23557571 272 17845378743393271516
23559900 14 18128252273493666694
26918003 58 18410847742119611622
3086196 2 18341329994256373584
5902787 121 18270685393125002343
6049 1 16557919892510886116
7615 1 18115888325221402340
81228 2 17843705286785441457
9999458 23 10663285322155213929

> <PUBCHEM_SHAPE_MULTIPOLES>
323.17
8.75
2.52
1.31
0.67
1.64
0.28
-8.23
0.91
-1.87
0.66
0.58
0.44
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.003

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
