1202890
  -OEChem-05191314283D

 44 47  0     0  0  0  0  0  0999 V2000
   -3.9632   -1.2109    0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    1.5689    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.1204   -0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -1.0943    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    0.7753   -0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1943    1.3570   -0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -0.1429   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.3599    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.1717    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.0345   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -2.5070    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    0.0909    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.3821    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -0.2437   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223    0.5200   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.0152   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    0.7997   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    0.5544   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -1.5257   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -0.7309   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634   -1.7708   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5474   -0.3711    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    1.8316   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1382    1.2243    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8523    0.0920    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1763    2.1961   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501    2.3997    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    0.9299   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -3.4382    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -3.2541    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -1.9537    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    1.8037    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -2.3563   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -0.9581   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -2.7682   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676   -1.4044    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    2.5626   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542    0.3697    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8475    0.9863   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841   -0.5642    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727    3.2061   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6214    2.1737    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    3.2863    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    2.6585    2.1844 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 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 27  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1202890

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
8
16
20
4
13
9
14
17
5
15
10
18
3
19
1
12
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.28
10 -0.15
11 -0.15
12 0.43
13 -0.15
14 0.09
15 0.05
16 0.54
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.16
26 0.16
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.55
40 0.15
41 0.15
5 -0.57
6 -0.62
7 0.23
8 0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
5 1 5 7 8 12 rings
6 14 17 18 19 20 21 rings
6 6 15 22 23 25 26 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
00125ACA00000002

> <PUBCHEM_MMFF94_ENERGY>
81.0641

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113618992950008608
10299344 5 11530485527717925573
10369192 42 18411980235623998791
10411042 1 17831023795382900531
10533779 1 15409465906508189776
10835480 77 18272089418287453808
11315181 36 17775569745803453579
125118 31 18333455352630419900
12838862 33 18188195564112019389
14251757 52 18334573534174745280
14251764 18 17967252004976032399
14344974 52 18272645780162028069
14347424 109 18337387155030370514
14556957 393 15841283626526344345
14729087 3 18408602561109070245
14933364 13 18409169887818503311
15183329 4 18342462495438318459
15461852 350 17917429881894692759
1577012 14 18411412916855906631
15849732 13 18187088343170661823
18608769 82 18408609193229808499
19315958 150 18413674617396955470
19611394 137 17532675592966866161
20157964 124 18202286875316790934
20281389 69 18114181912770022085
20554085 129 18201988933462068970
21033648 29 18271232933094338754
21150785 3 14764630824412394240
21756936 100 18335698373726163143
21792934 111 18410567359098361224
22224240 67 17894351068856903651
23522609 53 10086800492181298283
23559900 14 18271522095429558392
23576562 1 16199573826821968992
246663 6 11241965971803464960
335352 9 18334299759757924375
4073 2 18113907104115935146
4403749 210 17773309244270657790
44280117 145 18200592614404363087
5385378 56 17822007562766911626
54039377 194 11819265647626922320
5758199 1 18261116240850308827
59755656 520 18040434395890375915
636775 72 18410854365244811265
636775 8 9799695930611368784

> <PUBCHEM_SHAPE_MULTIPOLES>
523.1
26.89
2.35
0.81
5.9
0.11
-0.09
-18.85
-2.52
0.86
-0.37
0.83
-0.08
2.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1159.638

> <PUBCHEM_SHAPE_VOLUME>
279.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$