9837272
  -OEChem-12272222073D

 33 33  0     1  0  0  0  0  0999 V2000
    0.4924   -1.4374    1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -1.8855   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -0.9520   -1.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    0.4643    0.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426   -0.1145    1.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.0362    0.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7354    1.3054    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.8238   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    2.1482   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.3770    0.5784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5648   -0.2911    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    0.1042   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -0.9726   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.7937   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.3996   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -0.4239    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.8264    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    1.1254    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    1.8977   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    2.4893    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    1.8289   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    3.2166   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    1.4575    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.4922   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.6699   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    1.8675   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    0.3796   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.5738   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.8986   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -1.8940   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    0.1533    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3305    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -2.5426   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9837272

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
34
15
27
31
6
29
13
30
23
18
25
8
24
12
7
11
33
19
26
20
21
5
10
28
16
22
17
9
3
14
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.33
11 0.57
13 0.66
2 -0.65
3 -0.57
31 0.36
32 0.36
33 0.5
4 -0.66
5 -0.99
6 0.36
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
3 12 14 15 hydrophobe
3 2 3 13 anion
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00961AD800000001

> <PUBCHEM_MMFF94_ENERGY>
28.4363

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18336541737271449543
12186901 62 18341343205828931901
12202030 40 17060043852775451982
12716758 59 18200592471499089713
12932764 1 17775847921528011758
13024252 1 17240493506867324073
13296908 3 17275383213950009712
13299463 15 18131082536460937902
13380535 21 18270971128582592187
13380536 127 18186801357291987040
13538477 17 18187360974503767345
15219456 202 17561356292835405576
15775835 57 18260838050917190788
16945 1 17916296319787091019
18186145 218 17603874390391344022
19868273 293 18263074423197675989
19868273 325 18409450293032287821
20279233 1 17417519246704481912
20511035 2 17325189746221412097
20645476 183 17972602087107615199
20871999 31 18413673521647519237
22802520 49 18202003179229837310
23402539 116 18334014995585286020
23557571 272 18272077288999279144
23559900 14 18057042403343110982
2748010 2 18060129925411827143
369184 2 14201403754973738321
449060 23 18200028589812305623
6049 1 17632857546621620200
7615 1 17749658619780285984
8030462 33 17894628154018127408
81228 2 18341038671352358393
88987 49 18339066095504134224

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
5.56
1.91
1.3
2.55
0.15
0.1
-0.07
-1.13
-1.35
-0.36
0.68
-0.26
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.333

> <PUBCHEM_SHAPE_VOLUME>
166.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$