10515679
  -OEChem-04262402253D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.1073    2.4933    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -2.6342   -1.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.2295   -0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    0.6262    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.5456   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -0.7129   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    1.3162    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.7324   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.7383   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -1.4589   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    1.3258    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -1.3549   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -0.3813    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.8777    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    1.3417   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.6839    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -0.6538    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562   -0.2643    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.8454   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -2.0636    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    2.2341   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -1.3217   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    2.3693    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797   -2.3972   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.8568    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.2069   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    1.2280    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551   -1.1512    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -0.6398    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    1.3231   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.7488    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -2.7772    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -2.5978    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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>
10515679

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
24
23
20
3
14
22
11
5
18
4
17
6
2
15
19
7
9
8
21
16
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.47
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 0.4
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 -0.6
30 0.15
4 0.09
5 0.11
6 0.09
7 0.47
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 7 9 10 rings
6 4 6 11 12 16 17 rings
6 8 13 14 15 18 19 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>
3

> <PUBCHEM_CONFORMER_ID>
00A074DF00000001

> <PUBCHEM_MMFF94_ENERGY>
69.3972

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413105087152807479
10366900 7 15410627990506755270
10616163 171 18339926012724532038
11578080 2 18045189821829025572
12107183 9 17757830026857389040
12236239 1 18333454252554049140
12403814 3 18113053835721124445
12553582 1 18341039792185607900
12633257 1 17917713508576067976
12670546 56 18411976996480295468
12788726 201 18342748394479549944
12839892 36 18272928298088226743
13140716 1 18128532850173203529
13167823 11 18335140894932816296
13533116 47 18113899351256393034
13551218 46 18337671910386311475
13862211 1 18272087253766588863
14420673 8 17908424654568750706
14849402 71 18263921211436740928
15042514 8 18198910395488580151
15196674 1 18411139134138684071
15375462 189 18334855039274184056
15537594 2 18260551121759340574
17349148 13 18131631209848219509
17804303 29 18130790104869882225
1813 80 17604156938904345750
200 152 18187082862233410769
20028762 73 17631450245396687439
20645477 70 17312818256650733274
21033648 29 15769772412262576960
21065198 48 18335140860757928192
21267235 1 18338808891303100214
212916 134 17632571626322278131
2297311 6 18059588983345948196
23175994 123 15647059274314982589
23366157 5 17977940512298063081
23402539 116 18060135457931149909
23559900 14 17988659453872709564
23845131 108 13585531520054983075
2838139 119 13182197115470321587
3004659 81 18335423448331316756
4072396 5 18343301427711693271
465052 167 18334866038648609779
474 4 17679028342560441884
5104073 3 18412546534786897105
5281201 14 16225762995984546934
573450 72 18341891892037655443
5758199 1 18188772872964180128
58807428 26 18270972232716572755
7970288 3 17317309628581014474

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
11.32
2.11
1.02
3.02
0.38
-0.11
1.24
-2.14
-0.06
-0.05
0.54
0.32
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.83

> <PUBCHEM_SHAPE_VOLUME>
210.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$