60189097
  -OEChem-04252402303D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.3646   -1.7110    0.0925 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    2.2960    2.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.3381    0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179   -2.2548    1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.3821   -0.4763 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4517    0.3653   -3.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    0.5482    0.3763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1916    0.9113    0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9662   -0.4421   -0.7690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3700    1.6504    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.0309    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    1.3365    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    0.0060   -2.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    2.9746    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -2.8351   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.3468   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -0.0301    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.9849   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    3.6709   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.5372    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.8406   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -1.8546    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -2.1580   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -2.6649    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -4.0733    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.0145    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.7234   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -1.4377   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.2572    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749    0.9911    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889    3.2689    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -3.7299   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -2.3658   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -3.1085   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    2.3486    2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    2.1209   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    5.0166   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    4.4577   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0808    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -0.4568   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986   -2.2388    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -2.7780   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -4.1791    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -4.3991   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -4.7404    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189097

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
9
11
13
1
6
10
8
7
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 -0.11
11 0.28
13 0.38
14 -0.15
15 0.11
16 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.14
25 0.14
3 -0.65
31 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.75
6 -0.56
7 0.11
8 0.31
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 5 7 8 9 rings
6 10 12 14 16 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
039669A900000002

> <PUBCHEM_MMFF94_ENERGY>
67.7347

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17254837992902774500
10090160 65 17834391607275277061
11421498 54 17628658623373523339
11578080 2 17894622647754497381
12156800 1 14581195768570540578
12553582 1 18265621974527968018
12633257 1 18124886655041382331
12714826 92 17315356925403302366
12788726 201 17759547481584699226
13140716 1 18270680840185206344
13533116 47 18334866064967286827
138480 1 18409445886538247482
14022347 108 17837242305596891390
14178342 30 18343015640208646432
14223421 5 18265053707420793501
14787075 74 17188133934076009479
14844126 61 17541087672314669082
14856354 85 18194971743001141782
14863182 85 17466523612366335331
15230672 131 16320064483495709374
15422964 175 18337939122087530634
16945 1 18124881153046124060
17134984 74 17260158513076153599
17138139 8 16402513114707064871
17818456 19 17988653956620681585
19591789 44 17400923493083417370
20600515 1 17912937084189393896
20645477 70 18193267722925244479
21421861 104 18268160910280393739
21731516 1 18262240997736675026
229495 10 18121756560486240869
23559900 14 18338227267127216619
23598288 3 17684103387132298864
23728640 28 17255952373965727322
25222932 49 17480870049213977623
3797600 57 17628645450656117171
4409770 3 17541941983869093156
484985 159 17395562897014883922
5265222 85 16682604288058622222
59755656 520 17545591718582136772
7097593 13 18341339937216466281
81228 2 17763993927977091640
8272917 22 18195814187591621037
90316 7 18051418370278612992

> <PUBCHEM_SHAPE_MULTIPOLES>
490.77
6.49
4.95
1.79
3.17
1.36
0.75
-5.91
-1.83
-3.38
-0.36
0.74
-0.12
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.624

> <PUBCHEM_SHAPE_VOLUME>
275.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$