5280961
  -OEChem-04242421413D

 30 32  0     0  0  0  0  0  0999 V2000
    1.2051    2.0344   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.6680   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -1.8360   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    0.6696    0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316   -0.2771    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -0.3357   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    0.4751   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.0050   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -0.6720   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    0.2792   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.3435    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    1.7087   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    1.3457    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -1.0002    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    0.3413    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.2009   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    0.1698    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    0.0143   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -0.0169    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -0.0945    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    2.6158   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    2.3903    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.7845    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    0.2826   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    0.2272    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -0.0450   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -0.1015    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -2.7879    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -0.1471    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567   -0.3074   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280961

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.03
11 0.08
12 -0.07
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.53
6 0.09
7 -0.01
8 0.08
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
6 1 6 7 8 9 12 rings
6 10 16 17 18 19 20 rings
6 6 8 11 13 14 15 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>
24

> <PUBCHEM_CONFORMER_ID>
005094C100000001

> <PUBCHEM_MMFF94_ENERGY>
62.2288

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968651735852241568
11471102 20 18410011039915055268
11796584 16 16298104272158585042
12011746 2 18408891737046259404
12107183 9 17481158795205446827
12236239 1 17775568632984956433
12596602 18 17346595322179823779
13140716 1 18194963165723870696
13836976 161 18334862748893370556
13862211 1 18410853231726210242
14386348 63 17894634751351534131
15196674 1 18338798901320010860
15375358 24 18040718064813932202
15375462 189 18131630071354825257
15788980 27 15936413342343465497
15961568 22 15936980763574484908
16945 1 18410855465014102696
1813 80 18271540705560145676
19489759 90 16153423943970350949
200 152 18343862212954338993
20279233 1 17821452352412486003
20645477 70 18335980874408649870
21033648 29 18114445830026487037
21065198 48 17988931015991034643
21267235 1 18339929225607664382
21641784 216 18042422273963395132
22224240 67 18342450487532548904
23402539 116 17775565342486457572
23536379 177 15841559565638082980
23557571 272 17095518474807470397
23559900 14 16950281750432500898
26918003 58 18260551134301111081
2748010 2 18121775029009032932
2871803 45 18334013852823096778
335352 9 18411139165358697628
33824 294 18408039594149944154
34797466 226 16226060980367338734
34934 24 18409725188361700594
3545911 37 18410293635509107947
4072396 5 18262223474792275538
42630746 31 18413672409272107838
4340502 62 16949999236168377650
474 4 17772457134984702568
5104073 3 18265892467099301696
542803 24 17418095416598888849
602551 16 16226338113105518851
7495541 125 17095532836967104597
77492 1 17703790323495757877

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
11.31
1.69
0.91
4.74
0.43
0.01
0.27
0.19
-1.88
-0.02
1.1
-0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.838

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$