5281565
  -OEChem-05092420443D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.5839   -1.4095   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.8461    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -2.7839   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -0.1464    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8739    1.0121   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.7510    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.0750   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.4897    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.0266    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -1.6564    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    0.0533    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.3289   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.5099    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297    2.2058   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -0.2528   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    0.5861    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    0.2047   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.1526    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.9531    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    1.1108   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.0517   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -0.6768    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -0.0304    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -0.7118   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8120    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -0.5544   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    0.9424    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    1.4009   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    3.0816   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    2.4773   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.2628   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281565

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
16
8
13
4
17
6
11
12
9
10
7
15
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.71
11 0.03
12 -0.15
13 -0.15
14 0.28
15 -0.15
16 -0.15
17 -0.15
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.15
4 0.42
5 0.14
6 -0.06
7 -0.29
8 -0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 1 4 5 6 8 10 rings
6 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050971D00000001

> <PUBCHEM_MMFF94_ENERGY>
47.7047

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18409165510946492489
10498660 4 18411981338771528472
105312 117 18263073345577584189
10680689 15 18410017662527941595
10912923 1 17458341974819084410
11287383 113 18201440328788482336
11796584 16 18341052922418284998
12236239 1 17530683216580804898
12390115 104 18199196092549927233
12500047 106 18412823577494637455
12616971 3 16805322189245383412
13675066 3 17917992823585018666
13760787 19 18261109651742859314
13760787 5 16298103198912638710
14386348 63 17917716807485380382
14508225 48 18194951062954118431
14573314 32 18202286879242226588
15242439 84 18059857242576199096
15375358 24 17917710188824687292
15961568 22 18118679053474533020
16079462 125 17988630909652331616
17844677 252 18340211885721061816
18186145 218 18131920359899865570
19026448 4 18060702814278300042
19433438 15 17676491644126579660
19489759 90 18410571803424284715
1986462 14 18412547630140752246
200 152 16009020718007445462
20279233 1 17917997178666129950
20645477 56 18410857638267574081
20645477 70 16773802455041589590
20871999 31 18408887364453216390
21065201 7 18411698803143585186
21426921 1 18409165550086423379
22943178 12 17988922314176484586
23175994 123 17131839793232008097
23402539 116 18261107487480008756
23557571 272 18342183279635387524
23559900 14 18272374131711677614
268830 7 16515687770941411668
293599 30 18337954468343607593
300161 21 18261385633567018528
3268164 11 18335129929765395375
32948 21 18341899546059708588
3545911 37 18342179946688005193
4214541 1 18412263943245263288
4990 188 18272376373674114906
5104073 3 18411982434051577690
542803 24 17530967981956242316
543368 44 17386863870569518476
573450 72 18187916292332037042
59755656 520 17917439675306090771
633830 44 17022910021196531802
77779 3 18413109485236053378
90127 26 18335709385700167368

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.63
1.82
1.04
6.38
0.5
0.11
-3.25
1.32
-4.03
0.21
1.12
-0.14
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.435

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$