44461573
  -OEChem-05122405133D

 30 32  0     0  0  0  0  0  0999 V2000
    3.0713    1.9760   -1.2443 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4843    0.8002   -0.7779 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -1.4309    0.7947 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    2.3640    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -2.6870   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    0.9437   -0.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    0.6173    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    0.3533   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -0.7009   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    1.2046    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -0.9087   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -1.5275   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    0.3439    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.3941    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802   -1.2453   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799    0.8494    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -0.4677    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    0.8829   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -0.7949    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    0.2833   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.3945    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.8554    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -1.5479   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    1.9527   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    2.4235    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -2.2696   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315    1.4533    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -1.2234    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5726   -0.8892    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -2.2768    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44461573

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
20
10
26
5
17
15
23
2
19
9
8
3
4
25
7
6
24
18
21
22
11
12
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.47
11 -0.14
12 0.47
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.19
20 0.19
21 -0.15
22 0.19
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
4 -0.57
5 -0.57
6 -0.6
7 0.09
8 0.11
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
6 13 18 19 20 21 22 rings
6 7 8 9 10 11 12 rings
6 7 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02A66E0500000001

> <PUBCHEM_MMFF94_ENERGY>
67.3092

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341050817066619558
11578080 2 18118372207445406276
12107183 9 17614840717076239945
12236239 1 18334577940552610825
12403814 3 18113334202812505021
12553582 1 18341883117245396341
12788726 201 18272097075539176025
13140716 1 18129373959741978563
13167823 11 18335138695714362475
13533116 47 18261109651990759818
13551218 46 18339922606546447267
13583140 156 17822583788875304937
13862211 1 18272365417392066511
14251764 18 18411421718140064883
14341114 176 18333736797120015346
14386348 63 16415483761432028148
14849402 71 18336541742416503360
15042514 8 18271243949918178423
15196674 1 18411418423230294115
17349148 13 18060416932776030629
17804303 29 18131630119068931465
17834072 33 18334013895356109864
1813 80 17676494895380094806
19489759 90 17132114628611245875
200 152 18261110776997916905
20681677 155 18341050804281535090
21267235 1 18408610253105366619
22646028 1 18335699434018199576
2297311 6 17989216940274613556
23175994 123 15647059270088548117
23366157 5 17978783837927531441
23402539 116 18060412522092427053
23557571 272 17417544531314675088
23559900 14 17916883317310064686
3004659 81 18411425003436741900
335352 9 18343300397357541845
34797466 226 17561090254377832132
4214541 1 18408602531065463121
474 4 17750521865452606380
5104073 3 18341614858046651577
5385378 56 17773610321525423971
542803 24 18409449184761524074
559249 180 18336259033654569451
59755656 215 17917439679153100814
67856867 119 18337669845071583316

> <PUBCHEM_SHAPE_MULTIPOLES>
414.21
12.62
2
0.94
3.71
0.16
-0.01
0.81
-1.28
-0.64
0.21
0.51
0.09
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.655

> <PUBCHEM_SHAPE_VOLUME>
219.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$