65401093
  -OEChem-04232413183D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.3121   -2.1750    1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.2563   -0.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -0.1138    0.1283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7518    0.3205    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    1.1870    0.1137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8315    0.4939   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    0.6912   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    0.3459    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -0.1184   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.6183    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    1.1017    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    0.3784    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    1.9090    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.1456   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.8969    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -0.5413    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    2.2329    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.1124   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    1.4767   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    1.4125   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.2590   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -0.0266    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.4388    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.2139   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951    0.2176   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    1.4448    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    1.7292   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.0751    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.0210    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    2.3253   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    2.2770    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    2.3182    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.1987   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.1942   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -1.2405   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -3.1549    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 36  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65401093

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
23
9
27
16
25
10
28
13
15
20
26
18
30
29
3
11
14
4
17
21
22
24
6
8
12
2
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
3 0.06
36 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
3 12 13 14 hydrophobe
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03E5F10500000001

> <PUBCHEM_MMFF94_ENERGY>
29.0102

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18412549786335543731
11132069 177 17676211264667313553
12119455 92 18187641371475367685
12138202 97 18202282541156511126
12173636 292 18342736351111618325
122479 349 18409732893306065976
12251169 10 13840275787933548184
12346645 44 18340487747217695001
12423570 1 10749636172617580623
12592029 89 18261956224114571466
12932764 1 17895183437945581112
13024252 1 14635140252939292575
13693222 15 7997975669774817872
14943859 89 17775565325496310601
15219456 202 17532932693202265845
15309172 13 18259981548422796001
15375462 478 15140689063734758085
15775835 57 18335699416569194560
16945 1 18130773556165510433
18186145 218 18342729694165445548
187816 3 17775568615288337192
200 152 9871747975277016024
201361 129 17983585108916063377
20281407 28 8574712416433985272
20645477 56 18334010631740517308
20653085 51 18131067151508398840
20671657 53 13326850028723710216
20711985 327 11170207427315672299
21119208 17 16630243628138999300
21486144 27 18411979195888835284
21501502 16 18193552500795180572
21524375 3 18410576149867774417
22079108 93 18342175596461342553
23402539 116 18060412495726900884
23419403 2 17693426249246034515
23500284 214 18411698824539365336
23557571 272 18126012800236315892
23559900 14 13542167387039598118
25 1 18270680870329254272
298252 57 16845571972569384309
3250762 1 17627213899454578113
347723 3 15338840815877867249
366044 4 18342740693418266075
528886 8 16056589920547242013
6333449 129 18338512044770143556
633830 44 18272933778360819437
69090 78 18412542128224225694
74978 22 18343300409809920248
81228 2 17900814160886181731
81539 233 18189051997775693119

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.61
1.86
1.15
4.16
0.95
0.15
-3.45
0.09
-0.11
-0.15
-0.48
0.12
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.373

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$