132327064
  -OEChem-06192423313D

 30 31  0     0  0  0  0  0  0999 V2000
    3.5676    0.1849   -0.6273 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    0.8326   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -0.8745   -0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    1.1850    0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.0248    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    1.4293    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    1.7542    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    0.5218    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -0.3554   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    0.2355    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -1.5251   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -0.9384    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.8124   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -1.2658    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    0.1955    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    0.1828   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    1.2749   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    2.3015    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    0.9732    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.5799    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    2.0409    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    0.9165    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.1965   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -2.7234   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -2.3248    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -0.6918    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -1.7867   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   -0.7225   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    1.2578   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816    2.1995   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132327064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
25
3
24
23
10
21
15
20
6
17
16
18
27
5
2
19
4
26
13
8
9
11
14
22
28
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.2
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 0.44
15 0.62
16 -0.14
17 -0.3
2 -0.65
22 0.15
23 0.15
24 0.15
27 0.37
28 0.15
29 0.15
3 -0.65
30 0.15
4 -0.57
5 -0.73
6 0.11
7 0.14
8 -0.14
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 6 7 8 9 rings
6 8 9 10 11 12 13 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>
4

> <PUBCHEM_CONFORMER_ID>
07E3269800000001

> <PUBCHEM_MMFF94_ENERGY>
28.2973

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261385646800398469
11471102 20 18202001036415495152
11543360 7 15338841988214074210
11552529 35 13551772776048703977
12251169 10 11746940876062448667
12363563 72 12319450026599125583
12403259 415 18338521944690892537
12500047 106 18114465646942274370
12596602 18 14345799327479411629
12654215 9 18342459261770880824
12670546 177 17203607129185376965
12730499 353 18410857647100407171
12892183 10 12685083753571867693
13464514 151 18339367340362845715
13705890 14 15482674584679744394
14252887 29 8286204963204225060
14957384 54 16877655777612766389
15342816 4 13110968642829325664
15375462 189 9511463303416433933
15475509 84 14202771521711145212
15848700 24 17560810909630605516
16945 1 17773341048244677282
17834072 32 17748829626826008357
17834072 8 18408888412826221814
1813 80 12031788106327590419
18186145 218 17916600845943106298
18915474 69 15697996362184606157
193927 3 12247392454067754309
19862831 5 17203332208444778371
200 152 17060340716767566907
20233049 118 18410578396642182856
20645477 70 17846226582843405534
20671657 53 14333405666559576659
21069387 34 15482130322424459972
21503847 285 16370730339794433116
221357 26 18201994396723694213
22646028 28 14261352457730470477
22892500 29 18341607127142441340
231179 274 18114174229268682329
23402539 116 18113893866488138878
23402655 69 18201433632892393045
23493267 7 17895202137621336682
23557571 272 18113910385576151635
23559900 14 18272938250054368074
25 1 18341058440770343283
2748010 2 17628368369858491274
3009799 131 18272365344155835858
3060560 45 18060132137494201126
4028521 119 18408598154841831245
4072396 5 18341598284232384882
5352402 22 8430319073486038645
633830 44 16950564415099276018
76465 3 13686307846064557950

> <PUBCHEM_SHAPE_MULTIPOLES>
331.11
9.54
1.73
1.35
7.89
0.08
-0.28
-3.81
-4.12
-0.27
0.14
0.03
-0.27
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.81

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
