7593
  -OEChem-10261502023D

 30 31  0     0  0  0  0  0  0999 V2000
    0.0041   -0.0538   -0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.1573    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -0.1455    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -0.1115    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.0561    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -0.0491    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749    1.1940    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -1.2092    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -1.2116    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.1985    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    1.2885   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.1198   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -1.1170   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    1.2880   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    0.1331   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    0.1288   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.0926    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    0.6614    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -1.0754    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.6823    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    2.1019    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -2.1862    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -2.1913    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    2.1074    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580    2.2618   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -2.0223   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466   -2.0166   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    2.2601   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    0.2068   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220    0.1983   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
9
34
52
40
47
55
18
12
44
36
43
14
33
45
51
16
8
29
27
25
42
41
49
11
19
46
26
23
50
17
24
30
7
3
5
28
48
13
22
31
4
2
53
38
39
21
35
10
6
37
20
54
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.2
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.2
30 0.15
4 0.45
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001DA900000001

> <PUBCHEM_MMFF94_ENERGY>
36.8452

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 16588023532894307967
10498660 4 17603299353983493157
11046707 91 15339120139170973219
11089746 13 17603298272126377648
11543360 7 18412262865087081331
12363563 72 15626225727458944418
12596602 18 8214140759190595221
12670546 177 18412544309998994941
12707595 3 16343699949952606210
12892183 10 8718828690914787209
13167823 11 18273214196590809647
13675066 3 8502382130352920328
13760787 5 16558752342613105073
14123260 362 17095528379001839885
1420 369 13973964311464273245
14251718 22 18202001066364241196
14252887 29 12751242489222719094
14528608 73 18261111906695453396
14573314 32 18408886234834483276
15188451 53 11527654268423951285
15239154 128 17022902337172855117
16752209 62 16773516564290144907
17834072 33 18410292531686565382
17870717 6 17917998265408855215
1813 80 14405190594192471352
18186145 218 17603303747718913920
18222031 100 15051728703044158425
193927 3 15339124566965705117
19862831 5 18411982446667024962
200 152 17060619988499940067
20300324 65 18409729569423378365
20325693 3 18342176661802830271
20369508 70 16988837285644222426
20432913 95 12967132713373958068
204376 136 14996001042906689905
20645477 56 14490473088546351019
20645477 70 18341898455069937390
20671657 53 16845570937339848281
20871999 31 18413387648740263891
22289505 5 18260545611253048684
22646028 1 15410895158372376922
23402655 69 18407764724837949496
23503953 91 9151170947985888291
23557571 272 17459205099683778795
23559900 14 18059565918922877176
26918003 58 9367351409670021974
2838139 119 16374414937088828188
29717793 49 17632302246331896588
3060560 45 18409732863879676382
312423 11 15625949780200128650
32948 21 18271242724971115144
34797466 226 18341620368321029765
351380 3 15339121246934945100
4028521 119 17822005389702915237
42 15 10592046864231863192
465052 167 16271929367141130823
474 4 17095245851431256676
4990 188 18410295800557636558
5281201 14 18410579491563496236
5374978 207 11314024664851769846
542803 24 17822011999562378309
5924683 9 10737581535353556641
633830 44 17749390342931990842
77779 3 18411138038911474030
960060 61 18201720647965348668

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
11.65
1.36
1.17
0.05
0.09
-0.16
0.57
4.8
0
0.16
0
-0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.034

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
