10860695
  -OEChem-10101916063D

 43 44  0     0  0  0  0  0  0999 V2000
   -0.2687   -0.8773   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266   -0.0422   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -0.7785    0.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    1.4096   -0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    1.5017   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    0.2532   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    0.0544   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.9349   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    1.3419   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.8524    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -1.0343   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    1.2424   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    0.3579   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -0.8032    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -1.0823   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.5988    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -1.0574   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.5738    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1826    0.7414    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    0.4800    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    0.4545    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4855    0.0590    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920    1.7630   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694   -0.6704    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8901   -0.3532    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -1.7951   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    2.2758    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -1.9611   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    2.1219    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -1.2808   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061   -0.4211    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -1.2376   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -0.3757    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    0.8723    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3764    1.7259   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1391   -0.1043   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0796    1.6700    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752    2.1455   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.5039    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530   -0.6639    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -1.6256    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2777   -0.2137    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8510   -0.8420    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10860695

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
29
4
3
28
24
16
27
15
26
21
13
14
7
11
19
9
8
17
23
2
10
25
12
18
20
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 0.63
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.42
2 -0.36
20 0.71
21 -0.12
22 -0.29
23 0.14
24 -0.3
25 -0.3
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.23
30 0.15
31 0.15
32 0.15
33 0.15
36 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 0.09
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 25 hydrophobe
1 4 acceptor
1 5 acceptor
6 10 14 15 16 17 18 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00A5B89700000001

> <PUBCHEM_MMFF94_ENERGY>
86.1946

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18411138031054892515
10299344 5 18202843249052581606
106641 1 18114184151033402849
10968037 39 18412821387678274391
11135609 127 11527364032109856106
11315181 36 18342737421534057137
11638347 137 17095519570393181522
11719270 70 13695865905520200072
12236239 1 17967808306299129839
13073987 5 17241319171232419221
13914758 101 12319463169352227075
14123256 10 18413387640102934316
14251764 18 18131068238847079943
14251764 46 13038903331019905894
14428016 248 18131357422567959353
14933364 13 18343017796503235412
15183329 4 10015866487673253708
15461852 350 12685091488803011403
15690457 1 12901544658644242224
15706992 2 18041005081385391492
18335252 98 18408889521007093883
18608769 82 18410013265172890643
20735858 18 16008746909800455426
21792961 116 17131836422152262910
21795232 338 18199186368606955331
220451 1 17275096215977952127
22224240 67 16370724833683250346
23559900 14 17703778254484617059
28498 318 11024110944998469072
3004659 81 10447927283343473542
34797466 226 17917999373289164020
4073 2 18408042935619150370
4325135 7 18412260636357848340
4340502 62 16660362571570194154
5283156 175 17203329988532339630
5758199 1 18040714766780228266
59682541 35 17530685437195279408
59755656 215 10519992564703266429
59755656 520 17967806167991492186

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
26.72
1.38
1.11
9.58
0.33
-0.3
5.64
-7.22
-1.17
0.2
0.95
-0.25
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.299

> <PUBCHEM_SHAPE_VOLUME>
266.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$