10752043
  -OEChem-05102402303D

 33 34  0     0  0  0  0  0  0999 V2000
    2.2388    1.6575    0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -2.7979    0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    3.7987    0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.0066    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    0.3417   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108   -0.3932   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.8042   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -0.6896    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -0.1740   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    0.2857    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    2.1025   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383   -1.0466    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -1.5528   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -0.5758    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    2.6030    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -2.4289   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.9411    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -0.8105    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    0.8731    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    1.1461   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -0.4932   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -1.2766   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347    0.4173   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -1.5185    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901    0.1841    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    2.8512   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819   -1.2562    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245   -1.9353   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851   -0.2229   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -1.9876   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355   -0.1851    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -3.4937   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -3.7044    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10752043

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.08
11 -0.14
13 -0.15
14 -0.15
15 0.71
16 -0.15
17 0.08
2 -0.53
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.45
5 0.14
7 -0.17
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00A4102B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.241

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266741286050248846
108231 29 18335136440988706226
10967382 1 18411692214779479196
114674 6 18186801391963507979
12107183 9 18197789795813487137
12553582 1 18341886355783087510
12824470 246 17316191437739007978
13140716 1 17979908634037945296
13533116 47 18337678615811039811
13911852 28 18266455404521780879
13955234 65 18339363097098791705
14252887 29 18114184185456626593
14787075 74 18186804677739861922
14790565 3 17976544132657446740
15475509 84 17988086573966183689
16945 1 18267847527933729084
18785283 64 18189895499003461596
19591789 44 17904485452276804460
20028762 73 18201715172257814431
20645477 70 18334566993313982663
20871998 22 18338795619922662372
21041028 32 18342173306679407397
21197605 99 17904772424997290507
221490 88 18335979779318330269
2255824 54 18341334508198540445
2748010 2 18124850410218748212
31174 14 18408317813309154029
3286 77 18334297548303317263
33824 294 18337673139057635737
3421961 26 18410011044136111235
458136 41 18191871347073427077
5104073 3 18268421339437176544
54173680 148 17690840060616066878
57672749 33 18342172275966299880
58807428 26 17981302784907189624
6443956 14 18337393747187737821
7364860 26 18339643442150943381
77188 2 18338517435128686508
81228 2 17619899570344928308
8272917 22 18341056319335982789
9709674 26 18189057646122275043
9999458 23 18266465497351749844

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
8.87
3.33
0.8
17.89
1.95
0.05
-6.2
-2.43
-4.28
-0.34
0.3
-0.02
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.585

> <PUBCHEM_SHAPE_VOLUME>
188.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$