60167903
  -OEChem-05072403513D

 61 64  0     0  0  0  0  0  0999 V2000
   -3.6830   -0.2480   -0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.8551   -0.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.0320   -0.5178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4071    1.2528    1.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -1.1095    0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -1.2358   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.9427    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -0.5294   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -0.9736    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    0.4384   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -2.2267   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    0.2949   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -2.2663   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254    0.4247   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.7202    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -2.9760    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1577    0.9680   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -0.5208    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.7955   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.8419    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.9360    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3466    1.3630    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -2.3414    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -4.3361    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    0.9194   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.2005   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    2.5054    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    2.4241    2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    2.1840   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    3.3246   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -0.4700   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -2.4074    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -2.7479   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.2739   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.0206   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -0.2627    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -1.5581    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.2741   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    0.8623   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -1.7353   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -3.0046   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -3.6890   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608    0.0964   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    0.6661    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9467    1.0759   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.7987    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2902    1.7919    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -2.8094    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -4.3145    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -5.0361    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -4.7358    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    0.0409   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    3.5873    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    2.3391    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    2.0832    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    3.5024    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    1.9433    2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    2.2580    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    4.1047    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    2.2807   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    4.3091   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 42  1  0  0  0  0
  3 13  2  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  2  0  0  0  0
  5 18  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  1  0  0  0  0
 25 52  1  0  0  0  0
 26 30  1  0  0  0  0
 26 59  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167903

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
55
80
17
2
38
63
15
66
34
41
64
48
25
62
71
6
39
3
29
18
7
77
76
8
28
47
52
75
32
20
45
43
61
67
74
26
14
59
57
49
73
22
46
40
31
69
83
79
11
12
42
51
16
9
27
65
53
10
70
23
24
68
35
4
30
5
60
78
81
21
50
58
13
56
37
72
44
36
54
19
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.84
10 0.37
11 0.37
12 0.1
13 0.41
14 -0.15
15 0.16
16 -0.14
17 -0.15
18 0.62
2 -0.87
20 0.14
21 -0.14
22 0.16
23 0.16
24 0.14
25 -0.15
26 -0.15
29 -0.15
3 -0.62
30 -0.15
4 -0.62
42 0.4
43 0.15
44 0.15
45 0.15
47 0.15
48 0.15
5 -0.62
52 0.15
59 0.15
60 0.15
61 0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 cation
1 2 donor
1 4 acceptor
3 2 3 13 cation
3 20 27 28 hydrophobe
3 3 5 18 cation
6 1 6 7 8 9 10 rings
6 19 21 25 26 29 30 rings
6 3 5 13 16 18 23 rings
6 4 12 14 15 17 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
039616DF00000001

> <PUBCHEM_MMFF94_ENERGY>
105.6528

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.888

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18113907078509181326
10483366 6 18058190366459764550
10674148 151 17917443029707821476
10675989 125 18341896333330141856
11505856 67 17541958918835477758
11578080 2 18041577921809842723
11828532 37 14836107884885038623
11966995 178 17846508007050830369
1200032 147 17822579421125972228
12655364 74 15224603000920184196
12788726 201 17774452602607642273
13878862 14 18263903489678069093
13944108 23 18198915724925932629
14114211 68 18188793703006492118
14114211 80 18268441293923876700
14251740 57 12613021765244761272
14251764 75 18337959016054545773
15001296 14 17846489374965749081
151778 21 18334007324409620430
15183329 4 17989490715119092553
15238133 3 18272366490801392650
15274700 259 18050842219026526289
15348495 7 18040722433587275019
16992828 155 14532379157516302256
19319366 153 18409728474106419694
1979834 28 17603874407133370461
20465049 17 18340499923608137654
20567600 234 18408605851676375023
21133410 62 18267321974276041283
21344244 78 18052235329078101770
21927370 108 17829037720700183746
22122407 14 18272379629359552921
23559900 14 17241059699458270367
23845131 108 18115026419284252314
3178227 256 18113616756079396154
38570 142 18338814397989056094
394071 54 17822015324115492573
397830 11 18041574598238313595
4058900 60 18335717060284446730
513532 50 16773792610955609960
5252454 2 18338227284212023740
57527295 17 18126005117104170542
57527573 199 17841690092958233464
57724786 102 18408887334361993926
5951187 136 17131544042069160320
6703917 75 17535767513868771646
9849439 229 18122893481089351408

> <PUBCHEM_SHAPE_MULTIPOLES>
592.48
15.65
4.41
1.98
31.02
2.15
0.29
-11.45
0.32
-7.28
1.16
-0.94
-0.69
-2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1270.297

> <PUBCHEM_SHAPE_VOLUME>
319.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$