7192959
  -OEChem-04262421013D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.4621   -1.8427    0.1413 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    1.4545    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -0.7172    0.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.7010    0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -0.4202    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -0.8623   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    0.3314   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.2331    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -0.4672    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -0.8116    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.5200    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988   -1.1562   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    1.5409   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -0.1265   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    1.2051   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788   -2.5712   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    2.9892   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405   -1.0295    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.6859   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -1.7699   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    0.2235    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    1.3027   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -1.7011    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2013   -0.3546   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.9843   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -2.6330    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -3.0379   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -3.1514    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    3.5103    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    3.1343   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    3.4543   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7192959

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.04
11 0.23
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 0.14
17 0.14
18 0.1
19 0.1
2 -0.57
20 0.1
21 0.1
22 0.1
23 0.37
24 0.15
25 0.15
3 -0.49
4 -0.57
5 -0.1
6 -0.2
7 -0.2
8 0.63
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
5 1 4 9 10 11 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
006DC17F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.0979

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18121781896778413651
10616163 171 18411136943800990671
10680689 15 18408893922963190554
12107183 9 17613146370174639402
12236239 1 17603585218559016570
12390115 104 18056491543216440345
12403259 226 18342451590579806864
12403259 415 18202559592543851304
12916748 109 18408608050282704160
12916754 54 18342742965366158680
13140716 1 18338243777377297401
13167823 11 18333727984179771274
13288520 33 18412265064500928271
13675066 3 17988917890676583258
14508225 48 18266726052259887669
15042514 8 18337957908522870851
15196674 1 18338516442774748904
15536298 74 18339921627573264304
16945 1 18338230458730944595
17804303 29 18412826910283660176
17834072 33 18261396684887227460
17870717 6 18271538515290049630
18186145 218 18261664939448075124
1986462 14 18411139121580868870
200 152 17203325606768820915
20300324 65 18409730672691734387
20510252 161 18341894103777092625
20645477 56 18337956680156540149
20645477 70 17131559332706498790
21065201 7 18411695457569653482
21267235 1 18337115656882776107
21339142 51 18336259120228973237
21426921 1 18410292501917245229
22094290 60 18411138034695673570
2297311 6 18341060669631276150
2306618 200 18273221880651111057
23175994 123 17131835369505409360
23366157 5 17825391769531892546
23402539 116 18410848884533433343
23557571 272 18272376356024741045
23559900 14 18341323478912642752
2748010 2 18195510714130160153
3004659 81 18335145233857873694
335352 9 18410290346640183095
3545911 37 18411138004557016934
4214541 1 18411136918304954320
474 4 16879078636455113908
4990 188 18343587313657019622
5104073 3 18412542128603976266
559249 180 18264202514081535378
573450 72 18188760670228486394
58051976 100 18411417310717817486
58051976 378 18412823555898455959
59755656 215 18340208483816891167
77779 3 18411419514394580362
9709674 26 18411706499714793678

> <PUBCHEM_SHAPE_MULTIPOLES>
337.87
10.36
2.39
0.68
12.84
0.58
-0.04
-0.92
-1.14
-3
-0.05
0.27
-0.05
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.239

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$