54687266
  -OEChem-04232412453D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.0129   -1.9405    0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.7234   -0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.6914   -0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    2.0387   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -2.5665    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    0.4287   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -0.9091   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    1.3899   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.3017    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.3318   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.7211   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    1.0114   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -0.2671   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -1.6768    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    3.4554    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.0839    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.3633    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    1.7699   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.0623   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    4.4354    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    3.6015    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    2.9461    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    2.0795   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681   -2.1881    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -2.6465   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -2.4914    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687266

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 0.08
11 0.05
12 -0.15
13 -0.14
14 0.71
15 0.28
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.36
23 0.45
3 -0.36
4 -0.53
5 -0.57
6 0.03
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
6 1 6 7 11 13 14 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0342762200000001

> <PUBCHEM_MMFF94_ENERGY>
69.4901

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18409731793789111578
10967382 1 18410292484420787047
11680986 33 18339911736068331313
12032990 46 18410296908511863190
12382932 28 18340203003496312176
13027679 85 18411418397371150885
13140716 1 18411699859573333442
14614273 12 17467351123646593356
15042514 8 18265055725871079291
15475509 84 18126033622453701505
16945 1 18123185976651105639
17841504 4 18339080522283262211
193761 8 18337953518707292885
19591789 44 17115239061685805047
20510252 161 18054783988625396088
20559304 39 18193276527365328614
20645477 70 17975966885058421407
20871998 184 18272930488426303518
21029758 11 18341038649666479741
21501502 16 18337680826948894797
2334 1 18410574032638749550
23402539 116 18127397974196318645
23419403 2 17394960695629079492
23463225 33 18408606950623714614
23557571 272 18341342110987032246
23559900 14 18268705005902586506
2748010 2 18412255155831840004
3084891 72 18051404081080564255
3091708 16 9208708404494830664
3312278 4 18336547110328271338
43471831 8 17401482044805620312
458136 41 17542806642500822321
54173680 148 18337955575959535442
5493415 88 18410008879219470771
58554843 112 17906455776696982507
58807428 26 17041756492283679514
7364860 26 18052821639321052800
81228 2 18195255416551818304
8809292 202 18336267829879538322
9709674 26 18055069861881135694

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
4.98
3.43
0.66
2.64
2.02
0.04
-3.88
0.04
-0.99
0.62
0
0.2
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.713

> <PUBCHEM_SHAPE_VOLUME>
164.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$