70458593
  -OEChem-05072415213D

 59 61  0     1  0  0  0  0  0999 V2000
   -7.2947   -0.0453    0.8167 S   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1475   -0.5057   -1.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875   -1.2976    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    3.1784   -0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.3760    0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -0.1321    0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    2.0000    0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.6554   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -0.7316    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   -0.6517   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -0.7292    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -1.4201    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -2.4754   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    0.3630    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -2.5590   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421   -0.2107    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852    1.4308   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -1.2775   -1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.9633   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    0.2835    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    1.9248   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9698    1.3512    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.3645   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -1.9972   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    0.6583   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -0.3756    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -1.7035    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    3.1375   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8961    0.0085    2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266    4.4065    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.1208   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.3808   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    0.2995    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -1.2707    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -1.6701   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876   -0.0497   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -0.1608    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -1.7583    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -1.7160    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -0.4309    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -2.2707   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -3.4591   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.8017    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -3.3663   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295   -1.0521    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    1.9011   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108   -0.1649    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    2.7582   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852    1.7359    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    1.1140   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -3.0401   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -2.5299    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648    2.1751    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8238    0.1534    3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224    0.8451    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4316   -0.9308    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    4.4335    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    4.4511   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    5.2742   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 18  2  0  0  0  0
  4 28  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 53  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458593

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
78
74
51
90
8
89
47
32
23
76
38
44
100
27
60
46
53
72
67
81
28
86
65
26
49
91
12
13
66
85
62
7
30
104
64
98
103
52
42
94
73
34
37
69
4
101
10
70
35
96
71
31
11
1
57
79
88
68
17
93
92
41
80
29
77
24
21
102
59
75
3
56
84
33
99
39
14
54
40
50
19
20
48
61
58
15
87
83
45
97
55
18
36
22
6
9
16
25
95
5
63
82
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 0.24
10 0.37
11 0.37
12 0.27
14 0.1
15 0.06
16 -0.15
17 -0.15
18 0.42
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.12
26 0.06
27 -0.15
28 0.57
29 0.19
3 -0.5
30 0.06
4 -0.57
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.37
6 -0.84
7 -0.55
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 donor
6 14 16 17 20 21 22 rings
6 19 23 24 25 26 27 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04331CE100000002

> <PUBCHEM_MMFF94_ENERGY>
90.6852

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408886239472666619
10165383 225 17775568646208092075
10290309 65 18059011671159416159
10369192 42 17203894059303251703
10625338 131 18341887468876001560
106641 1 17894912962137834171
10930396 42 18113905966618930337
10939801 23 18335422413366180660
11273773 46 8862933975746026953
11408170 253 18271534177796035200
11409948 8 18336559214744364409
11456790 92 18260256461845039688
12202916 173 11963385259144430067
12596602 18 17603864464732427267
12643181 29 9007055769038180065
12664476 115 17989201560123210721
13111901 25 18334020488137022180
13726171 33 18269560425616869737
14150022 121 18407758128005969285
14294032 229 18131061658556892983
14849402 71 17896040013528539940
14856354 85 18340483486331030631
15183329 4 15267347327440756950
15188451 53 7781524711451471382
15347590 135 18114473297091120123
15419008 145 18187634779344607704
15510800 12 12180131929981901273
15604295 49 18128246999860117744
15706992 2 16056614149555473147
16989713 51 17273124924600049431
18603816 31 12540700370811466683
18608769 82 18342738559131204531
21424621 283 18408321090965520674
21756936 100 18342730836405551463
23559900 14 8646185027895959279
23576562 1 15194986310989761435
24771293 8 18201726133693477433
3004659 81 11095881562307170862
3633792 109 13254804551200493714
3663271 9 17967527948414765250
3711267 37 18271534168878767312
4046055 4 16909437358936109334
48014 12 18413111640941228609
5104073 3 18041558014441383019
57527585 21 16413220808438140785
5758199 1 17894346701102147034
58902169 19 12679176141688099290
5911458 16 18260551147729676212
59521270 166 11095619878924875851
59682541 35 16443344312728470438
6126387 218 16081080481858582503
636775 72 18341608270210962168
9689198 14 18412267242197059806
9953998 17 17167861993561435579

> <PUBCHEM_SHAPE_MULTIPOLES>
588.68
28.39
3.29
1.43
33.94
3.77
0.52
12.9
9.14
-5.84
-0.86
-0.61
-0.27
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1216.977

> <PUBCHEM_SHAPE_VOLUME>
337.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$