7016838
  -OEChem-10101915483D

 35 36  0     1  0  0  0  0  0999 V2000
   -5.0197    0.0152   -0.4274 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -3.1870    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    0.6579   -0.4853 N   0  3  1  0  0  0  0  0  0  0  0  0
    1.3383   -0.8190   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5388    0.4136    0.4653 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8435   -0.6165    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.7095   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    1.8670    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -2.1081    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3059    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    0.8214   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    0.8467    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.3327   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    0.7481    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -0.4311   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    0.1092   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.9542   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    0.4785    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.5823   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -0.5374    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.4292   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5801    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    1.7195   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.7442   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    1.9511    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -2.3148    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -2.0626    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432   -0.0526   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    1.7243   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    0.9037    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    1.3486    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.7429   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -3.9934    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    1.1693    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -0.9230   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
7016838

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.14
11 0.5
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.19
19 0.45
2 -0.68
3 -0.96
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
5 0.14
6 0.5
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006B118600000001

> <PUBCHEM_MMFF94_ENERGY>
39.0405

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18409730616920482632
11471102 20 18407758127483346260
12119455 92 17822288015783400744
12236239 1 18131634486670999541
13380535 76 18333735740484344154
13538477 17 17917137390669576943
13760787 19 18343579651540741719
14251717 144 18409446968722059570
14911166 2 18410018771230936076
14993402 34 18201721760056144045
15279307 12 18272366494764291063
15309172 13 18261115218073131272
15375358 24 17095521782026921383
15375462 189 18202566142416210179
15442244 35 17980201885609084401
15775835 57 18411419535447547388
16752209 62 17131825427178357973
16945 1 18410008819052979480
18186145 218 18339636845271217284
19422 9 18059297556518399867
200 152 18343299284391364553
20279233 1 16877947126808883137
20344682 1 17603301570165220366
204376 136 18188495782431108278
20559304 39 18201431433236063571
20645476 183 18273208716792678463
20645477 70 18260823752823369347
21499 59 18335422408669688694
22445834 79 18271525304081293099
2255824 54 18410855486235764088
22713019 99 18412552011603265940
23402539 116 18272369789542134268
23402655 69 18412260614872767589
23419403 2 13056167815080460756
23557571 272 16226044440616924655
23598291 2 17985555459121746035
25 1 18334574650707810890
2748010 2 18119542174032131800
3060560 45 18408321107744060644
3071541 37 18261114054369219518
366044 4 18335703883952373986
474 4 18409732906206960888
528886 8 18409166640686252976
53748568 43 18201998837176059343
603831 33 18130780153551762333
633830 44 18343029920953643964
7364860 26 18340487755612548062
77492 1 18131632270557389777
81228 2 10733952064375453538
81539 233 18040999535854566322
8272917 22 18338519625783176783
9981440 41 16693835253453190280

> <PUBCHEM_SHAPE_MULTIPOLES>
311.15
7.64
2.05
0.97
1.52
1.55
0.01
-1.91
-1.34
-1.89
0.3
0.58
-0.01
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.176

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$