9588329
  -OEChem-06191313263D

 43 46  0     0  0  0  0  0  0999 V2000
    2.3805    3.3252   -0.1052 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    0.2867    0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    0.7416   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    1.7235   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.4593   -0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.2645   -1.9189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.5989   -2.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -0.6299    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -1.5400   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -1.0900    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -3.0041   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -2.5551    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -3.4600    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    1.0754   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    1.7965   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    2.5655   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196    0.1261   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    0.2024    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.1420   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.6064    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126   -0.0787    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -0.5357   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    0.6660    2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    0.3242    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.8225   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -1.5742   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -1.2323   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.4709    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -1.0044    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -3.6352   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -3.1427   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -2.6658    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -2.8700    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -4.4911    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -3.4625    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    2.8882    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    2.8220   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    0.0561    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    0.8901    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499   -0.3420   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -0.8179   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    0.9809    3.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9694    0.3716    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9588329

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
5
6
10
4
8
1
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.37
14 0.57
15 0.65
16 0.29
17 0.41
2 -0.57
20 -0.15
21 -0.15
22 0.16
23 -0.15
24 -0.15
3 -0.42
38 0.4
39 0.15
4 -0.49
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.46
6 -0.31
7 -0.31
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 5 donor
1 7 acceptor
3 5 6 17 cation
5 1 3 14 15 16 rings
6 18 19 20 21 23 24 rings
6 6 7 17 18 19 22 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00924E6900000002

> <PUBCHEM_MMFF94_ENERGY>
100.3356

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18198349653533464172
11421498 54 18060148630195154472
11578080 2 17532653438317862517
12107183 9 17767137410330268681
12236239 1 18060422443182303753
12553582 1 18195525892049270830
12596602 18 18200882867766394155
13009979 54 17559682737248609946
13140716 1 18265050426282102960
13533116 47 18413393133856716771
13583140 156 18411144658321539521
13631057 29 17983007049389338855
14386348 63 17240485818881061201
15635459 17 17967251975074947795
15842332 3 17989196058401979687
16752209 62 16702013219218861061
17138139 8 17409899841525333823
17818456 19 17558277522876181193
1813 80 18055921983049712094
20511986 3 17917703613246231209
20600515 1 14468567264777326125
20645477 70 18261384546639540799
20739085 24 18200319801368996230
21421861 104 18339928104199135784
2255824 54 18412262848281725982
23557571 272 16226041163461795717
23559900 14 15575263273539097523
23598291 2 18130790010142984407
238 59 17898820621782653383
4340502 62 18262529203270043163
469060 322 16806724186799065035
474 4 18340487893041036560
633830 44 18199196250936112092
6669772 16 18113617924505608402
7097593 13 18202283563522095221
81228 2 16893953563809641248
8272917 22 18410580582416598001
9981440 41 16405606006746183992

> <PUBCHEM_SHAPE_MULTIPOLES>
466.98
9.67
3.25
1.78
6.9
0.84
-0.31
-1.68
1.09
-5.97
0.48
2.4
0.56
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1002.741

> <PUBCHEM_SHAPE_VOLUME>
258.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$