46873830
  -OEChem-10081917073D

 62 64  0     1  0  0  0  0  0999 V2000
    1.3761    0.9316   -2.0186 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.4058   -0.2723   -0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    1.5427   -1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -0.4303   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362   -1.8119    2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -3.2970    2.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.5822   -1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    4.0895    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    2.1886    1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.4706    3.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -2.2296   -2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    0.4234   -3.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    3.1679    1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0613   -2.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.8558   -1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263   -0.3398    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -0.2386   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -2.3192    0.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -4.3438    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.1137    1.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7923   -1.1267    2.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7928   -2.0835    1.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4751   -1.1116   -0.7754 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1936   -2.3986    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    2.6147   -0.8389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5622    3.1379    0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1867    1.8902    1.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7173    1.1895   -0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0327    1.0751    1.7636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5632    2.0508   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -1.4434   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    2.3238    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.9502   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855   -0.9407    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -2.2757   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319   -2.9739    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    0.6406    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -0.8604    3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -1.6172    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -2.9804   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -3.0503    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    3.3651   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    3.6239    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    1.2862    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    1.5397   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    0.5955    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    1.2331    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    2.8390   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    2.0764   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    2.8896    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -1.8965    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -3.8618    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    4.8539   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    2.7298    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.0955    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -0.4114   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -2.4568   -3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    1.0738   -4.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035    3.9552    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -2.8358   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105   -4.8616    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -4.8800    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 51  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7 30  1  0  0  0  0
  8 26  1  0  0  0  0
  8 53  1  0  0  0  0
  9 27  1  0  0  0  0
  9 54  1  0  0  0  0
 10 29  1  0  0  0  0
 10 55  1  0  0  0  0
 11 31  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 32  1  0  0  0  0
 13 59  1  0  0  0  0
 14 31  2  0  0  0  0
 16 34  2  0  0  0  0
 17 28  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 34  1  0  0  0  0
 18 36  2  0  0  0  0
 19 36  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 32  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 35  2  0  0  0  0
 33 56  1  0  0  0  0
 35 36  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46873830

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
54
64
72
76
10
51
62
12
28
30
43
37
60
52
24
32
74
47
58
66
82
48
61
44
21
34
23
9
33
16
71
25
57
81
80
8
31
22
79
73
17
11
4
27
46
56
59
78
36
5
19
14
53
40
77
42
26
45
38
67
3
49
65
20
7
68
15
39
69
75
35
6
29
63
55
41
13
2
50
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.51
10 -0.68
11 -0.65
12 -0.77
13 -0.68
14 -0.57
15 -0.7
16 -0.57
17 -0.47
18 -0.66
19 -0.85
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.62
25 0.28
26 0.28
27 0.28
28 0.58
29 0.28
3 -0.56
30 0.28
31 0.66
32 0.28
33 -0.04
34 0.84
35 -0.14
36 0.49
4 -0.55
5 -0.68
51 0.4
52 0.4
53 0.4
54 0.4
55 0.4
56 0.15
57 0.5
58 0.5
59 0.4
6 -0.68
60 0.15
61 0.4
62 0.4
7 -0.55
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
25
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 13 donor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 18 donor
1 19 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 11 14 31 anion
5 3 25 26 27 28 rings
6 17 18 33 34 35 36 rings
6 2 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
02CB3CE600000001

> <PUBCHEM_MMFF94_ENERGY>
82.8633

> <PUBCHEM_FEATURE_SELFOVERLAP>
127.064

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17344343599982115984
11578080 2 17845956085544601865
12633257 1 18124296238893487688
12788726 201 18261406528994708203
14081887 123 18410564102695466745
14508693 111 17896882260203279987
14705955 166 17416421870060626601
14950920 106 18266158570535817872
15001296 14 18116172080740915975
17349148 13 17312818303225486416
17809404 112 17750494244332737743
17909252 39 18057071127551358118
21033648 29 17560797667666501519
21315764 371 18334295396266434248
23559900 14 17986398784471964605
392239 28 18191855928267097424
463206 1 18044382866567473867
613672 6 18268146642715820455
6823239 73 18272662216310643620

> <PUBCHEM_SHAPE_MULTIPOLES>
641.73
11.05
4.65
2.78
5.35
0.19
-0.92
-0.11
4.51
3.15
1.23
-4.32
0.1
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1339.559

> <PUBCHEM_SHAPE_VOLUME>
363.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$