56300532
  -OEChem-04262400333D

 36 38  0     0  0  0  0  0  0999 V2000
    6.9175    1.1441   -0.7176 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269    1.8926   -1.8677 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983   -1.0046    1.4206 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    0.2981   -0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -1.1335   -0.9997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.9194    0.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.9654    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    0.2143    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.7746   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    0.0834   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -1.2690    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    1.3845    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -3.1041   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684    1.0683   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -0.5274    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    2.3781    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670    2.2202    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.4552    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.9609    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.5080   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    0.9657   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -0.5033    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    0.4602   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -1.0091    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -2.3446    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -1.4966   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    1.5235    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -3.1051   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -3.4036   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -3.8630   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634    0.9464   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    3.2828    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195    3.0047    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -1.6204    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -1.7116    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    0.9468   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56300532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
45
21
47
57
12
43
42
68
10
32
49
63
25
13
64
62
48
2
66
50
36
58
59
34
31
6
4
38
30
51
39
11
19
8
23
26
35
33
14
46
41
69
17
22
16
65
44
67
15
24
53
20
7
60
28
9
5
37
52
55
18
54
29
40
56
27
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.15
11 0.24
12 -0.15
13 0.18
14 -0.15
15 0.57
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 -0.19
20 -0.15
21 0.19
22 0.19
23 0.08
26 0.27
27 0.15
3 -0.19
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
4 -0.57
5 0.03
6 -0.55
7 -0.18
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
5 5 7 8 9 10 rings
6 18 19 20 21 22 23 rings
6 8 10 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
035B13F400000001

> <PUBCHEM_MMFF94_ENERGY>
47.7515

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17839173358203256887
10595046 47 18338233890125198438
10906281 52 17894925040102458378
10912923 1 18261105292620150690
10937287 8 16910335243476895465
11056379 131 18200877399946654359
11089746 13 18409451418846508332
11315181 36 18336263526237651869
12107183 9 17906731406149786218
12236239 1 18334292067661342466
12390115 104 17631744751535658785
12596602 18 17603873299385567169
12616971 3 18040434386751009542
13073987 5 18187086199681475986
13167372 99 18187926136576641472
13675066 3 14779266423114837530
13690498 29 17772750704578684743
14251764 18 18186802495379101577
15064981 113 17987510416623856060
15081414 286 16877946057894770452
15183329 4 18412827967156831784
1577012 14 18335139778067336976
16992828 155 18116147779980700837
17818456 19 18127407848173235954
17844677 252 18130505348453573296
19433438 15 18408040723262047735
19489759 90 17846495928668721067
20511986 3 18334844018092774912
21033648 144 17604426426796099142
21033648 29 15913318074858821994
21033650 10 18057067781692641040
22061861 79 15769780134919827268
23081809 10 18261105288504570354
23557571 272 17561090210636608609
23559900 14 17774998020456419194
24771293 8 18116150147245788404
268830 7 17821723966170613204
300161 21 18335137605241055648
328310 630 17749962175505742668
34797466 226 17346322656123300480
397830 11 13335031563898225356
4169191 19 17460037499555113796
474 4 18114183008219005747
497634 4 17677049165627019327
5104073 3 17458626765632062440
542803 24 18335137592097801442
57724786 102 16950576505653689588
6327066 14 18266737983732283285
6328613 192 18335144215523291476
633830 44 18040720264085601266
9981440 41 18342741785015842307

> <PUBCHEM_SHAPE_MULTIPOLES>
454.89
16.72
2.37
1.28
15.51
0.35
0.05
-6.81
1.76
-3.66
0.32
0.86
-0.01
-2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.101

> <PUBCHEM_SHAPE_VOLUME>
256.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$