6614358
  -OEChem-04192419173D

 32 33  0     0  0  0  0  0  0999 V2000
    5.3737   -1.9605    1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    1.8899    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496   -0.0320   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9481   -0.1315   -0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -0.0337    0.4306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    0.2200    0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    0.5612   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -0.4979   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.6232    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.6562    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.7601   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -0.6212   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    1.5279   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -1.5159   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   -0.8402    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    0.7986    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    1.3449   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427   -1.4076   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    0.1415   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266   -0.2366   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.3529    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    1.4225    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.6444   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -1.4869   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    2.4103   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -2.3757   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -0.8742    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    1.0564    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    2.0598   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557   -2.1612   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -2.4934    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    2.4646    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6614358

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
22
24
34
2
41
35
3
6
33
11
23
42
28
5
4
25
36
44
39
43
26
37
40
10
13
30
9
16
14
21
20
15
29
32
31
18
12
38
27
17
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.15
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 0.09
16 0.09
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.54
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 7 9 13 15 17 19 rings
6 8 10 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
119

> <PUBCHEM_CONFORMER_ID>
0064ED5600000001

> <PUBCHEM_MMFF94_ENERGY>
47.4471

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.212

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18410012139057593334
10595046 47 18338517550770634469
10912923 1 18411419526778400449
11315181 36 18273216426264197281
11524674 6 15985104145960605799
11719270 70 17561366154091406526
11796584 16 18202286931077623118
12091667 2 18343586256904998251
12107183 9 17762338015735243953
12166972 35 18342176708589340521
12236239 1 18410856546765469920
12516196 113 18342173380084261152
12730499 353 16153426134567144490
12916748 109 14923937947242365846
13073987 5 18410855507467773873
13167372 99 18335985268181383640
13167823 11 18411416241176229510
13533116 47 18261671494143312114
13668630 136 18201443592747674614
1420 363 15430035456899503861
14251752 14 18272089387647669601
14251764 18 18411138034616500253
14848160 23 15482954960028789438
14933364 13 17676486146879631717
15183329 4 18410011030908337317
15250474 111 18340755031185376462
15419008 47 15841551855718159208
17834072 33 18411699910859772068
17844677 252 16732699441461149237
17857418 61 18412541020165036678
19489759 90 17489871540261015523
20281389 69 18410855460582368737
20645477 70 18113896040464569402
21033648 29 16370990958299379653
21267235 1 18271809073224738907
220451 1 18409451392601710430
221357 26 17821722832494770604
2303208 19 15719397213251919385
23081809 10 18410575101848229345
23198884 109 18334576867422567219
23402539 116 18272368676623352133
23522609 53 18265077806303807444
23536379 177 18410575084668373265
23559900 14 17845362422754774713
29717793 49 18343309171775157132
300161 21 18411134766431302560
3004659 81 18413392034170904886
3014965 18 17749381529959961778
34797466 226 16773802544851261096
4073 2 17895480348844973394
4214541 1 18272370884479115809
542803 24 18334295378906924305
559249 180 18272367555821575599
59755656 215 17489315161502322622
59755656 520 17821727260896359019

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
19.71
1.54
0.89
0.19
0.04
-0.02
0.38
-0.78
-0.05
0.07
-0.01
0.01
-2.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.234

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$