244086
  -OEChem-05231316223D

 34 36  0     0  0  0  0  0  0999 V2000
    0.3695   -0.3784   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -2.2227   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -1.4349   -0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    3.6207    0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    0.1230    0.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    0.0684   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.4212   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -0.8973   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.5589   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    2.4180    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.8187   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -0.5044   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    1.8867   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    0.8506   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.0296   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -1.2410   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    0.6062    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -1.7705   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -2.8874    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6085   -0.9501   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -1.0559   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    2.8689    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.6158   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    1.2257   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.7872   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    1.5435    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -2.7119   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -2.8551    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -2.4350    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -3.9328    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -0.4096    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -1.8245   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.3585   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -1.4255    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
244086

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
8
4
6
10
3
5
7
11
12
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.16
10 0.47
11 -0.15
12 0.08
13 -0.14
14 -0.15
15 0.03
16 -0.15
17 0.16
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.16
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
34 0.15
4 -0.57
5 -0.62
6 0.08
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 1 6 7 9 10 13 rings
6 5 15 16 17 18 21 rings
6 6 7 8 11 12 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0003B97600000009

> <PUBCHEM_MMFF94_ENERGY>
83.2974

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18200859761491110690
10319926 262 18124857003520977994
10616163 171 18411703162714939926
10693767 8 18200292412990947343
10906281 52 18268731509290916141
10967382 1 18338799047375272741
11458722 379 18335422322512263187
11680986 33 18121499317646350865
12236239 1 17603303726586975122
12553582 1 18336813260613938610
12788726 201 18336262353985861192
13140716 1 18266182914188521865
13288520 33 18411983541883730677
13402501 40 18342739598523625430
13583140 156 14548449164094833259
138480 1 15168548085343075460
13862211 1 18410289220631160127
14115302 16 17895199951419737590
14790565 3 17404307296079911481
15099037 51 18407758157906930471
15196674 1 18412545388120325036
15352361 1 18411699906538411510
15885798 251 18410576192812315432
16752209 62 18187639159350828577
16945 1 18194407925268530309
17492 89 17980196710564447967
17804303 29 18413672404718852932
1813 80 17821449054073041700
19141452 34 18131349747825287743
19591789 44 18409730638627635523
200 152 17704067382707966135
20028762 73 18200876309478953767
20510252 161 18270679740837570096
21029758 11 18412541033350651361
21267235 1 18410863165320804246
21279426 13 18265893558390097255
221490 88 18119254105895681787
2297311 6 18341903956970068284
23366157 5 17825385447302999076
23402539 116 18342733001437651421
23557571 272 18342746195841039228
23559900 14 18267298922791346152
23845131 108 17261611577710882369
3004659 81 18186803586854657022
314173 41 18262237832351059090
3178227 256 18262815042418972771
335352 9 18410573994659283997
4214541 1 18340768148315282028
5104073 3 18129656388539065642
59755656 215 18336262341391525159
6138700 20 18409729517630888063
7364860 26 18124594442467596681
81228 2 18267320758663496344
8809292 202 18410295787651577234
8863177 126 17679879368944933467
9709674 26 18341899563187298110

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
10.05
2.97
0.74
3.9
0.94
0.05
-5.02
-0.28
-1.28
0.32
0.22
-0.24
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.407

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$