5329404
  -OEChem-04192423453D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.6658    0.5579    0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.7471    0.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.3799    0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -0.1143   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.4746    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.0670    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    0.4414    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -1.6459    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -1.1103   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175    1.2293    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    1.4740   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.8856    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685   -0.7628   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    1.5766   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434    0.5805   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    1.1742   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -1.1853   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150   -0.1553   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.7482    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -2.6606    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -2.1650   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    2.0327    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    2.5136    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -1.7292    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283   -1.5380   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    2.6225   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949    0.8511   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    1.9760   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -2.2203   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732   -0.3887   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  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 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5329404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
13
10
9
14
3
6
5
17
4
8
18
2
11
12
15
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.4
2 -0.58
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 0.05
5 0.09
6 0.56
7 0.1
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
005151FC00000001

> <PUBCHEM_MMFF94_ENERGY>
47.939

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412261761275165903
11287383 113 18411420626395575122
12107183 9 17689433784901244184
12236239 1 18260265252392451394
12403259 415 18343292678520978905
12916748 109 18409171008420021033
13073987 5 18410011026776939594
13167372 99 18341615858663598992
13167823 11 18411697698952030430
13533116 47 17060061407140571926
13785724 45 17689713065667696282
14251764 18 18333445452988726074
14341114 176 18335145297422059233
14528608 73 18410572898704274830
14933364 13 18410296912606117049
15183329 4 18412547578796226144
15196674 1 18410855455838488744
15778101 99 18341898442580641913
17834072 33 18341893008687025798
17834072 8 18341336621839167934
17844677 252 18411144648956248649
19489759 90 17676487250723130353
200 152 17775566433450017539
20281389 69 18260264140038606941
20645477 70 18271811181753338998
21267235 1 18410863165331386211
21279426 13 18267585702089227044
212847 35 18413669115211637384
23402539 116 18201433692620956925
23402655 69 18272931617749215150
23536379 177 18411699872263062882
23559900 14 18201715202158099984
2916195 48 18341887532656757016
29717793 49 17561091289490954220
300161 21 18059569222348709290
3004659 81 18408888409032349238
335352 9 18410294701652878502
34797466 226 17560809869599991972
351380 180 18411981372941258676
3545911 37 18410857663446391145
4073 2 17968663825731337018
4214541 1 18410856572529979201
42788 4 18410573989446418439
495365 180 17418082265910195282
4990 188 18202286883336792294
5104073 3 18409166610294318050
542803 24 18410573989451699684
54446538 1 18408321094427051029
59755656 520 17821726152156655531
633830 44 18187641427225747838
7495541 125 17203042005857223507
77779 3 18410012152090064826
8272917 22 18340488876968459550
90127 26 18187937174389203016
9971528 1 17967253104962596148
9996256 80 18342176696015304327

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
14.65
1.6
0.61
2.01
0.04
0
2.53
-0.73
-0.1
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.801

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$