693952
  -OEChem-09192611373D

 30 33  0     0  0  0  0  0  0999 V2000
    3.2066   -2.3145    0.4311 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    2.0977   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    2.0037   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -0.0361    0.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -0.9087   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864   -0.6270   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.0039    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -0.0665    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -0.3439    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -0.0762   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -0.6366   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.6261    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -0.3632   -1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -2.2060    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    1.4471   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    0.2209    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    0.2015   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028    0.4946    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    0.4849    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.2505    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -0.3367    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.8542   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -3.1049    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -0.3759   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822    0.2342    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    0.1996   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    3.0091   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    0.7155    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2566    0.6981   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108    1.8605    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
693952

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
11 -0.15
12 0.17
13 -0.15
14 -0.11
15 0.72
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.45
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.49
30 0.06
4 -0.58
5 -0.05
6 0.05
7 -0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000A96C000000001

> <PUBCHEM_MMFF94_ENERGY>
55.0741

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18412831286881546203
10498660 4 15984828090878921547
11089746 13 17703785942639873688
11370993 144 18114467743365738955
11471102 20 18408319978220519390
11552529 35 18267309909903609323
11640471 11 17917434258365945052
11796584 16 15410901756233357438
12107183 9 17693945094395928571
12236239 1 17917989473130881998
12633257 1 17676763270811878768
12644460 14 18335698321785434362
13140716 1 18263638649346948802
13583140 156 18410295856677067707
13631057 29 18126557062755890711
13675066 3 17603869987965579863
14386348 63 17385444301962477379
14739800 52 16916483953164572354
15342168 16 18262805193193864484
15653759 3 16805320002537388988
16752209 62 16629949027900507831
1813 80 17841722803197206814
18186145 218 18411982472874886294
18785283 64 17605567741108880868
19049666 15 17387679527349687446
200 152 18342451548125739527
20157964 124 18411417268448425087
204376 136 18408605889413565946
20511986 3 17845918684922006305
20600515 1 15647062589797574295
20645476 183 17846492677721519247
20645477 70 18335693897658077814
20715895 44 17554617188960071233
21033648 29 17822279189615461013
21041028 32 18266455395925856944
21065201 7 15864350186423388851
22122407 14 18342190946864921673
22854114 59 18186802486936918515
23184049 59 18410857642203812790
23402539 116 15769772442248395065
23557571 272 16515681096203466126
23559900 14 16226607356000104386
2838139 119 15911616169057770472
3472631 163 16773794822457871849
4340502 62 18335711550543311995
4409770 3 15391512611148395495
474 4 18340204188986465544
4990 188 13254795720356946767
5104073 3 18337946891572801378
542803 24 17846780706485779787
602551 16 15791737429059833776
633830 44 18201729443868713830
7495541 125 16443069417446550252
77492 1 17917703600113032534
8272917 22 18341052921494833134
9981440 41 16835976822367616616

> <PUBCHEM_SHAPE_MULTIPOLES>
399.61
10.16
1.83
1.31
3.47
0.07
-0.14
-2.44
2.07
-2.86
0.05
1.66
0.1
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.705

> <PUBCHEM_SHAPE_VOLUME>
211.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$