70374452
  -OEChem-05092422423D

 32 32  0     0  0  0  0  0  0999 V2000
    5.9407   -0.2781   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    0.6324    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503    0.1783    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    0.9016   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    0.1205    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.2559    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -1.1488    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -0.1472   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    1.1221   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -1.2828   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    0.2618    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -0.6941    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -0.4316    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -1.5806    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045    0.9242   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876   -1.3521   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    0.0419   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532    1.4766    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    2.2527    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -2.0604    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    2.0452   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -2.2739   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.2281    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -1.6630   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -2.5889    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    0.6332   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    1.5020    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249    1.5187   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -2.1595   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022    1.4527    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181    1.7313   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    2.2243    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70374452

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.54
14 -0.14
15 0.28
16 -0.14
17 0.71
18 0.28
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.43
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0431D43400000001

> <PUBCHEM_MMFF94_ENERGY>
63.8207

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 7853575708382287002
10968037 39 18343866636227243943
11315181 36 17346884476415693490
11858739 19 17560807602231650278
12107183 9 17692818086028892434
12236239 1 18272932739189489934
12596602 18 11818986383661596404
12916748 109 14345792725982470758
13073987 5 15936682667021401465
13288520 33 10159697993649708403
13533116 47 17988360356229074874
13668630 136 16917069987886688247
13964095 4 18343587325903527020
14123238 8 8574714606671971515
1420 363 10663821892672184492
14251718 22 18409166636264788870
14251764 18 18408319999663830763
14251764 46 17022902367522345731
14848160 23 12175614084354016021
15048467 5 18334295370528051316
15183329 4 18342453721268434489
15242439 84 18273213114248300082
15716309 27 8286200548020101273
17834072 33 18342174501059883510
17834072 8 18343582945031493462
17834076 25 16515401876263764450
17844677 252 18337116781963448857
18222031 100 15052013464050710730
200 152 17846778516026169595
20281389 69 17822287972528065213
20621476 66 18411985724355208689
20645477 56 18040429993368789495
20645477 70 18340206293594904182
21709351 56 18337385054047174702
220451 1 18040433295898252274
23402539 116 17704069603501554733
23402655 69 18411980273693368518
23536379 177 18409448081013107315
23559900 14 18201994477826627664
29717793 49 17632583738673092716
300161 21 18341890796668176642
3545911 37 18409167722754143859
4072396 5 18334846222434351970
4073 2 18041284365317046618
4214541 1 18410855490657338411
4463277 17 18412265051700266464
5104073 3 18334289920008766747
542803 24 17385723612265088854
59755656 215 18202289065422901934
59755656 520 16805603681006650011
8272917 22 18340487768376416670

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
16.36
1.48
0.76
0.1
0.09
0.06
-4.61
2.06
-0.56
0.01
-0.41
-0.08
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.632

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$