946154
  -OEChem-05112413233D

 24 25  0     0  0  0  0  0  0999 V2000
   -2.2943    2.7134   -0.2680 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -0.8631   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -2.1112    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    0.7569   -0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    0.1199   -0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    1.0378   -0.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -0.4183    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.0056   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -0.8974    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.8988    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -1.2467    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.2339   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    1.1082   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    1.2979    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -1.3596    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.3894   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -0.1975   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    1.0748   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.5762    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -2.1714    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -2.2448   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    2.2832    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -2.3263    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705   -0.2314   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  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 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
946154

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.07
13 0.49
14 -0.14
15 -0.15
16 0.71
17 0.16
18 0.37
19 0.15
2 -0.23
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.55
6 -0.62
7 0.01
8 0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000E6FEA00000001

> <PUBCHEM_MMFF94_ENERGY>
55.3814

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334288734819806133
10608611 8 18411979126784048209
10646746 165 18337390448478709740
11471102 20 18272933817347522478
11615757 297 17489309706598294747
12107183 9 17540523631207043112
12236239 1 17240480325517493704
12403259 415 18273208729387748256
12596602 18 16660647400958586872
12916748 109 18408609162478793160
13081056 2 18341894108209346000
13214271 11 18410291437145222615
14251764 18 18186513325007848490
15196674 1 18411419479539021800
17802600 8 18413105073835447320
18186145 218 18202292368215724978
200 152 17632858633353723859
20510252 161 18412545388484302697
20645477 70 17703799063833729966
21267235 1 18337679710705940075
21652331 79 18410291410884873181
221357 26 18201719535268482756
22182937 141 18127416648778055329
2297311 6 18411992368305352565
23402539 116 18410848901766017502
23402655 69 18202846552156576470
23557571 272 18342182167476442589
23559900 14 18268988700559711706
2916195 48 18200303433612719200
3268164 11 18114172034772483637
351380 180 18410008853523494072
3545911 37 18411420613558119989
4028521 119 18334287635608527421
4214541 1 18411700950284263577
474 4 16878797161246288164
4990 188 18130794451503321526
5104073 3 18410575041782160571
5281201 14 18201445744383579084
542803 24 17313105262949163524
58051976 378 18411981351545485295
69090 78 18201717392095756438
77779 3 18412827979746269623
9709674 26 18411706482250094407

> <PUBCHEM_SHAPE_MULTIPOLES>
324.15
10.41
2.04
0.65
3.87
0.71
0.01
1.27
-0.42
-1.18
-0.07
0.09
0.03
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.596

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$