13891860
  -OEChem-03242322413D

 38 41  0     1  0  0  0  0  0999 V2000
   -0.5670    2.0901    1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -2.9195   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -3.3820    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    2.9618    0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    1.9726   -0.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9834    0.5350   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    2.1705    0.4490 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3657    0.2650   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -0.5151   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    1.3919   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    1.1264    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    2.7308   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.1866   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -1.8321   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -1.0579   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -2.1001   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    1.4639    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   -1.1212   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    0.5150   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -0.7742   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -3.3341    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    2.1476   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    3.1709    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.8895    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.4765    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    1.1550   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    3.5391   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339    2.7595   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -1.2669   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    2.4697    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -2.1255   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    2.8997    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    0.7819   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -1.5120   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -3.3731    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -3.7537    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -4.1119    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.5014    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13891860

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 0.14
11 -0.14
12 0.27
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
24 0.36
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.45
4 -0.9
5 0.41
6 -0.14
7 0.42
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 11 13 17 18 19 20 rings
6 4 5 6 8 10 12 rings
6 5 6 7 9 11 13 rings
6 6 8 9 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00D3F91400000001

> <PUBCHEM_MMFF94_ENERGY>
73.0063

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.837

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16752656398615554522
10411042 1 17977946778623686511
10967382 1 18410855485929672716
1100329 8 18408599258189932290
11370993 70 18264760137621265045
11680986 33 18337678632489709742
12553582 1 17760930641026133587
12716301 132 17548681328790851704
13140716 1 17978792637966516992
13583140 156 16734093729537419457
138480 1 18194118517144059886
14178342 30 18052809248477729744
14787075 74 18058160820509504141
14790565 3 18337684125500628932
15442244 35 18196653990889223965
15536298 74 18272650130114501476
16945 1 18337113491617599452
19591789 44 17690283037596545511
20510252 161 17619639419859535448
20905425 154 18272931596390637845
21267235 1 18341338782018151535
21634736 98 18342177704857820134
221490 88 18408611340006541919
22182313 1 17980220874134039462
2334 1 18338800018043026534
23388829 49 18197495130142987653
23419403 2 14060047211306709456
23559900 14 17983583185272589020
25 1 18337385049731101661
2748010 2 18409737265424348862
3091708 16 9402671021678650730
335352 9 18339079293880431060
34934 24 17688023116009856715
352729 6 18121786289891088924
394222 165 17968931041385015408
474 4 18408884061686656277
6992083 37 17550398336224495344
7364860 26 18412261709756702988
7832392 63 17907576922133128685
81228 2 17693941787039105355
84936 182 18272647986746973073
9709674 26 18268434722808640454
9981440 41 18193829573335136626

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
5.49
4.02
0.9
2.65
2.02
0.31
-1.48
-1.13
-2.04
0.84
0.23
-0.05
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.322

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$