53558289
  -OEChem-04182419243D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.7270   -2.2059   -1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -1.6238   -0.7069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    0.7729    0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    2.1522   -1.4117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    0.1460   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -0.6622   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -0.1235   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.5304    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -1.4276   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    1.2510   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.8969   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -0.7319    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.0763    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -0.5048    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.4995    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    1.2738    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    1.4784   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    0.6004    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -0.1622    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.4421    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -2.4834   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -1.8320   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.5920    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    2.4368    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    2.0399    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629    2.3355   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    0.7874    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425   -0.6673    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -0.7819   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    0.7794    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755   -0.9303    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -1.8620    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -2.2628    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    2.9482   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    2.0101   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53558289

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.55
20 0.14
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.63
34 0.4
35 0.4
4 -0.9
5 0.09
6 0.12
7 0.36
8 0.18
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 2 3 6 7 8 9 rings
6 5 10 12 14 17 18 rings
6 6 8 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
188

> <PUBCHEM_CONFORMER_ID>
03313C1100000001

> <PUBCHEM_MMFF94_ENERGY>
71.8446

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337663226890672456
11578080 2 16083321143819970390
12236239 1 15357701881480378689
12403259 118 18259697921625629532
12403259 415 18342734135378057008
12403814 3 18410569613312619871
12507557 5 18343584044527544129
12507560 40 18408321111764961432
12596602 18 16515688874679466928
13140716 1 18058723753736418858
13214271 11 18335419058980345893
13583140 156 17677591147085299580
13675066 3 18410291432496664946
14289901 80 17458068127266629824
14341114 176 18259990392029562016
15099037 37 18187367649278434787
15196674 1 18201432640601856426
15219456 202 18411700954911338885
15295992 7 16701454709892664074
15309172 13 18131071536902103679
16988056 13 13928874074006988029
1813 80 14129343919026477570
18186145 218 17704070711629484312
18222031 100 14562807789726793154
19433438 28 18334293184331825040
19489759 90 17603302652903141059
200 152 17775277249513542565
20261772 1 18340769346284129542
204376 136 18059856181392378983
20645477 56 18270950349895096872
20645477 70 17987794099197977646
21033648 29 18272072890763195408
21065201 7 17822008666430405985
21267235 1 18272097055214286886
21682296 61 17986681363767259078
22079108 93 17203046395735942635
22122407 14 17131567097891235121
22182313 1 18340770321542250204
22224240 67 18131355232867867803
22854114 59 18343586247956328595
2297311 6 18114189622236500188
23402539 116 17821444668832063831
23557571 272 18114747040609778101
23559900 14 17969507004604033534
23569943 247 16413810184961565750
335352 9 18202280304311765916
350125 39 17986105438252905710
5104073 3 18337391526320186571
602551 16 17603591862752286722
69090 78 18201431506245395166
7495541 125 18260269672446886848
81228 2 17622416738680851655

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
11.13
1.86
1.1
4.59
0.03
0.02
0.14
3.41
-0.85
-0.45
-0.72
-0.11
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.413

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$