74627698
  -OEChem-04242423383D

 28 29  0     1  0  0  0  0  0999 V2000
    4.7520   -2.2414   -0.3578 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -2.5748    0.4443 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.2106    1.8174 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928   -1.8055   -0.0183 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    0.1388    0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    2.7927    2.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    1.6750    0.0370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8046    0.6357   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    1.1886   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    1.8297   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.4108   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.1113    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -0.2863   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754    1.3636   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642    0.2858   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.5612   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -1.0835    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    2.3077    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -1.3084   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -1.4453    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    2.5000   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    2.6699   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.9846   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    0.0205    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.8394   -2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -0.0782   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -0.7368   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -1.6688    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 18  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74627698

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 0.17
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.36
19 0.19
2 -0.34
20 1.16
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
4 -0.34
5 -0.62
6 -0.56
7 0.49
8 -0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
6 5 9 10 13 14 15 rings
6 8 11 12 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0472BA7200000001

> <PUBCHEM_MMFF94_ENERGY>
40.9081

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18408885178463445777
11582403 64 15673693856566064717
121448 382 13840557318713386864
12202030 40 18337382850692301005
12363563 72 17916853639244219916
12506688 2 18412267267671282642
12553582 1 17823420581453483475
12633257 1 18059032656253209267
12707595 3 18272366494732272204
12714826 92 18261115153506093011
12788726 201 17697871475940957632
12824470 246 18336274474156820768
12892183 10 12822999920733526044
13296908 3 18411975871288463284
13533116 47 18056765562414618715
14115302 16 18115580435842354428
14251764 30 17386873723319733651
14863182 85 16897651783833391583
15422964 175 17917442977402919934
16752209 62 17386823107361725501
16945 1 18116705227558022108
18186145 218 12685377305875392608
20361792 2 17632290164351814828
20645476 183 17387683912811912341
21061003 4 18131069333415023781
21634736 98 17676211290389592902
23526113 38 18198316555476075752
23557571 272 17968083265963797188
23559900 14 18187352255604404716
23598291 2 15358799116443354005
27216 239 10015282642419113687
2748010 2 18116975870927652309
3082319 5 17022621949023187550
31174 14 18057318598976566897
3286 77 18200877391440433327
4280585 95 17176861230285166890
484985 159 18125452903377173978
57003041 14 18408888442643196237
6049 1 18336817697552610045
81228 2 17629200407960939192
90316 7 14620794885971654915

> <PUBCHEM_SHAPE_MULTIPOLES>
372.53
7.22
2.63
1.83
2.17
0.03
0.44
-5.93
-1.51
-0.69
1.05
-0.19
1.07
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.63

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$