2948
  -OEChem-04252403403D

 31 33  0     0  0  0  0  0  0999 V2000
    1.8235    2.2049    0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    2.4351    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -2.8560   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   -2.1996   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -0.1235    0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    0.3204    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -1.0613   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    0.6371    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -0.7446   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    1.2201    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -1.6444   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    0.8604    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -1.9029   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    0.0181    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -1.3606   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    1.4789    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -1.2845   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104    0.9368    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827   -0.4420   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    0.5744    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    2.9333   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -2.9801   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    2.5574    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -2.3560   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    1.5905    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835   -0.8616   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.6650    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -3.1170   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    2.7216   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    4.0006   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    2.6975   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 12 14  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 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2948

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.4
11 0.4
12 0.08
13 -0.15
14 0.09
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.42
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
28 0.45
3 -0.57
4 -0.53
5 -0.57
6 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00000B8400000001

> <PUBCHEM_MMFF94_ENERGY>
77.6177

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16898492309619300343
10616163 171 18268431411352178567
10967382 1 18411418414381831666
1100329 8 18338234980629900490
11471102 20 18410852140292664815
12011746 2 18411983537826094918
12236239 1 17894911837188146786
12403814 3 17676483939060661421
12838862 33 18339341020582060208
13140716 1 18266735977396318112
13221675 6 18410573980925283019
13583140 156 17240472624873260315
13862211 1 18411131429178669906
14178342 30 17908968152044686650
14790565 3 18339370681631682504
15196674 1 18411981317280705195
15230672 131 13291372706425140211
15442244 35 18411700945941674179
15536298 74 18343301444253505794
1601671 61 18410012130963407540
16945 1 18410863178374381234
17492 89 18411136982672331471
1813 80 17458063742505830724
19591789 44 18410856590211378619
200 152 18060413612866381359
20510252 161 18200875067530940681
20739085 24 17978255784203185969
21267235 1 18411427232097747187
21501502 16 18194400219585173679
221490 88 18335709394015808115
2334 1 17906736152183138424
23366157 5 18041278867621380340
23402539 116 18272080608877013087
23463225 33 18410856564256666165
23559900 14 18343018857434244326
2748010 2 18267588085885785747
335352 9 18411136913651167876
34934 24 18411694405139252378
350125 39 18410858750722424769
474 4 18114743840479002777
5104073 3 18411981317196388067
69090 78 18413385436668842275
7364860 26 18341049717823692120
7832392 63 18340763844647411598
9709674 26 18411142467239631695
9981440 41 17398389110345135456

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.34
2.81
0.65
1
0.37
0.04
-0.2
-0.19
-0.83
0.37
-0.06
0.14
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.255

> <PUBCHEM_SHAPE_VOLUME>
209.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$