2217708
  -OEChem-04232420243D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.1109    1.7272    0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    0.8735    1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -2.8428   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -1.6106    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.5300   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -2.1629    0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -0.2078   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375    0.4112   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.5450    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.1415    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    0.9927   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -1.1032    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897    0.7432   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    1.3041   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -0.7926    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.9022   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.2681    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    1.0961   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7685    1.4994    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    0.9256   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    0.7990   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992    0.6550   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    0.7067    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.6851   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -2.0094    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976    1.3420   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788   -0.1753   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    2.2375   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -1.4865    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -3.1459    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.1406   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6161    0.9081    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8364    1.7243    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296    2.4454    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    0.8057   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    0.5287   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7135    0.6434    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2217708

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.03
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.69
17 0.62
18 -0.11
2 -0.28
20 0.09
21 -0.15
22 -0.15
23 -0.01
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 -0.14
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 2 20 21 22 23 rings
6 5 6 9 10 16 17 rings
6 7 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0021D6EC00000001

> <PUBCHEM_MMFF94_ENERGY>
79.2972

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748832921123900737
10411042 1 17690561879854093702
106641 1 13262688062087044300
10906281 52 18335718121642437641
11089746 13 17704348892282195009
11315181 36 13470687078901804197
11646440 116 18202009857946499513
11796584 16 14405182880568669812
12166972 35 11746943087569861895
12236239 1 17632856404650669605
12403259 415 18199749309447676600
12788726 201 17845939520040507305
12838862 33 18339060653696472813
13140716 1 18194678409307762784
13533116 47 18060138687857592334
13685833 64 9727630618316398949
14251764 18 18408323290099110753
14790565 3 18411704257462043417
15099037 51 18411982498507507476
15183329 4 15554455080376134780
15196674 1 18409729551990515967
15475509 35 16154545359989769330
1601671 61 18335137600635222324
17980427 23 17676494994612794103
19784866 170 18260267443363758093
20621476 66 18335423521499111924
21033648 29 18272079556562644192
21150785 3 16559026100172115525
21236236 1 18339921632031943903
21279426 13 18269558239256449756
21421861 104 17822557323476920018
22182313 1 18198647551478801326
22224240 67 18408603674043423353
23198884 109 16559034887537844997
23402539 116 18271519892084974724
23559900 14 18201441437233273600
25147074 1 18339060653844445287
2838139 119 18335127704930332869
293599 30 18411982464052641599
3004659 81 18333452024510384430
335352 9 18411136957349953084
34934 24 18411132554439106394
350125 39 18408886235267571389
3545911 37 18408323280617976845
4072396 5 18409719656759996906
4073 2 17967540094218593450
4093350 32 17417537908232187239
4340502 62 18410572877429677676
5104073 3 18187931604365019385
5385378 56 18338519638188349339
542803 24 17531245080176694612
5486654 2 18411984671476129165
5758199 1 18342460327234136553
59682541 52 17202780219632934668
59755656 215 18412831257613529390
59755656 520 18411412925646197719
6669772 16 18130793334896922918

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
15.32
2.03
0.85
2.04
1.27
0.02
-8.03
1.25
0.49
-0.02
-0.23
-0.22
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.115

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$