15601425
  -OEChem-03252318073D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.5552   -0.2892    1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    0.5292   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -0.2107   -1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    0.1487   -0.4021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0232   -1.3704   -0.1782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7215    0.7632    0.7487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5782    0.6150   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.0166    0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0182   -1.8954    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.4509    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -1.5029    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -2.2036   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.3900   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    1.7268    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    1.4324    1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    1.5270   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -0.1275    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    1.9017   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    1.7103   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    0.3721   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.4366    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.9888    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -1.5222    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -1.4127   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.3484    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -1.9091    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -1.9928   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -3.2725   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -1.9440   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -2.0552   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    2.4342    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551    0.7054    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    2.2260    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366    1.8817    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    2.0105   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.2454    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    0.1924    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -1.2182    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    2.2701   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    2.1804   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.4431    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.0249   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15601425

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
13 0.28
14 -0.29
16 -0.07
2 -0.36
3 -0.68
31 0.15
35 0.15
4 0.28
42 0.4
6 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 13 17 18 hydrophobe
5 1 4 5 6 10 rings
5 2 4 6 14 16 rings
6 4 5 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00EE0F1100000006

> <PUBCHEM_MMFF94_ENERGY>
73.4881

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.436

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17968653826814986211
10948715 1 18188202088135569757
12173636 292 17703801305231229355
12403814 3 18188208818285895937
12592029 89 18115587032996205273
12932764 1 18186806902553766916
13024252 1 14345790552665520461
13140716 1 18333443249222565184
13693222 7 18409442566565041730
13764800 53 18272093785641342561
14142880 1 18335696156858341789
14614273 12 18335415794156562095
14817 1 12131338606381609863
15309172 13 18335145254145260761
15490181 8 17912648995163241035
15534591 1 17488473979045671545
15775835 57 18260270724460419760
16945 1 18261966235867869843
18186145 218 18341619209270586200
18981168 100 18271250417436890266
19837323 101 17632302237325198035
19868273 325 17916299618211237146
200 152 18270667766489568447
20510252 161 18339646766566186176
20525323 117 18260542363724704198
21296965 12 18261954046660805279
21524375 3 18337101251092733117
22344851 12 8251117709200746299
22802520 49 17203342069721227962
2306618 200 18409722963194056088
23419403 2 16053191523495606139
23557571 272 17702933876936574194
23559900 14 18343579626256098186
2748010 2 18262244291723675703
4340502 62 18267597806204340233
5706482 22 18338790131033481985
74978 22 18412543202435548116
81228 2 18123188162842642162

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.25
2.18
1.48
5
0.42
0
-1.6
-0.06
-0.8
0.13
-0.51
-0.13
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.339

> <PUBCHEM_SHAPE_VOLUME>
196.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$