8490
  -OEChem-04172422283D

 21 21  0     0  0  0  0  0  0999 V2000
    3.4394    0.2734   -0.0206 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9565    2.8417    0.0250 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.5771    0.0061 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8626   -1.8602    0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    3.4068    0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -3.0876    0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.3396   -0.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    1.3464   -0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.0018   -0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -0.6663   -0.0368 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7468    2.6261    0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9010   -1.9596   -0.0180 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9814    1.0102    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -1.3554    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    0.3431    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    1.7247   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    1.0982    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -1.4906    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -2.3048   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    0.3698    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    0.5879   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  CHG  6   1  -1   2  -1   3  -1  10   1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
8490

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.52
10 1.03
11 1.03
12 1.03
13 0.54
14 0.54
15 0.54
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.53
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000212A00000001

> <PUBCHEM_MMFF94_ENERGY>
56.4264

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.748

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17329429445825252692
10967382 1 17906452478125123941
13380535 76 17836077871169531438
14648413 74 17759801837948239403
16945 1 18338800018143220758
17990270 104 17761207017818674283
19021347 11 17257932589748250893
19021347 4 17762338015735217394
193761 8 18338797943569073877
20510252 161 18198902513653347192
20645476 183 17684679548589979806
20645477 70 17400063670923214079
20711985 365 18337390431388758134
20871998 184 18273214170831419062
21524375 3 17695617459834197172
23526114 1 17690280829719195662
23552423 10 17619632818516082335
23557571 272 18272665536747767892
23559900 14 17695351370523163398
23598294 1 18336265635193344610
241688 4 18410856606884430241
2748010 2 18268421519852150068
305870 269 17113537013559858512
3071541 12 17762624288412177533
352729 6 18122626041754163591
54173680 148 18337954480558265147
7364860 26 17691126358619654179
81228 2 18411140212175488530

> <PUBCHEM_SHAPE_MULTIPOLES>
243.59
3.83
3.81
0.56
2.19
1.98
0
-1.97
0.04
-2.21
0.25
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.063

> <PUBCHEM_SHAPE_VOLUME>
139.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$