61509817
  -OEChem-04232417463D

 36 37  0     1  0  0  0  0  0999 V2000
    3.2754   -2.7878    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    2.4791   -0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.5626   -1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    0.2877    0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824   -0.3776    0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.6179    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -2.0112    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0007    0.4711    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -0.4166   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.7615   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -2.7108   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    0.6949    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    1.2622    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    0.8739   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.9629   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    0.3401   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.5267    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -0.2432   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.0057    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203   -0.9381    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -2.0333    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -1.2469    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -0.6695    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.6556   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -3.7283   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -2.1667   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612   -2.8034   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    1.0306   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.9672   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    0.4560   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    0.8236    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -0.1365    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -3.6820    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621   -0.2004    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611   -1.8412    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601   -1.1988   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  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 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61509817

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 -0.15
12 0.01
13 0.62
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 0.62
19 -0.04
2 -0.57
20 0.3
22 0.15
23 0.37
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.4
4 -0.55
5 -0.47
6 -0.14
7 0.42
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
6 5 12 16 17 18 19 rings
6 6 8 9 10 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
03AA90B900000001

> <PUBCHEM_MMFF94_ENERGY>
62.2318

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335421317985788084
10366900 7 18334587849448565768
10616163 171 18272370927086306991
11595378 159 16916796141024992329
12107183 9 17623869924102004505
12236239 1 17917717924293116881
12553582 1 18272644653841288397
12596602 18 17346320448588972235
12788726 201 17417543440608669483
13140716 1 18266740380117741088
13167823 11 18202569470915669841
13533116 47 18343867719176291851
13544653 18 18261397728021104133
13836976 161 18335989761328689572
13862211 1 18336827473710610962
14251757 17 17749107777365825347
14386348 63 17821734948528628819
14844126 61 16244057447837422426
14848160 33 18334572395755398842
15375358 24 17894347795537747816
15375462 189 18131350808259976280
15537594 2 18201720677967108775
15635459 17 18186526496580795210
15961568 22 15647623396757702684
17134984 74 18195505203624479183
17138139 8 17555706027008457111
17492 89 18268431230773797375
18186145 218 17167861920319916993
200 152 18412261744222293561
20279233 1 17530688718449839521
20645477 70 18334858311812416722
21033650 10 15069183342628979988
21054139 6 18200303454908155662
21197605 99 18122074366386313667
21267235 1 18412272726885815814
21623969 137 18335710480864314035
221490 88 18263646161018097230
2255824 54 18270965764395740952
235170 7 17458337533443378407
23557571 272 16660641851902830717
23559900 14 16950557758179366896
23596394 208 18040429967182273642
2871803 45 18335421253455458796
312423 11 18268721523644855656
33824 294 18408605877076777154
351380 3 17989488550064723935
46194498 28 17386569201495401085
5104073 3 18339357453411726648
5283173 99 17749941164341387045
59682541 52 18194654083077034333
602551 16 15697710510382968148
6287921 2 17345479176012576231
9709674 26 18334863762131242170

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
10.89
2.4
1.2
6.66
1.12
-0.09
1.79
0.1
-3.23
-0.1
1.42
0.31
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.735

> <PUBCHEM_SHAPE_VOLUME>
213.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$