20179920
  -OEChem-04192415143D

 52 53  0     1  0  0  0  0  0999 V2000
    1.7025    3.6020    1.3589 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    1.8699   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    1.6591   -0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    0.2161    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.2345   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.8365   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.3062    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    2.4032    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    2.2771   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    1.7424    1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -1.8225    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -2.0649   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -1.2961   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    2.3245    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.5420   -1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4809   -0.7778   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.6059   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -1.8380   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.9344    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -3.0544   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -2.1511    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -3.2111    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    0.7991    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.2760   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    0.8665   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -0.0413    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.2980    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    3.4744    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    2.6683   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    2.8963   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    2.3319    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    1.7495    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -2.8009    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -1.1751    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -1.9882    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -3.1044   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -1.7423   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -2.1204    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656   -2.3014   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -1.0777   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -0.5998   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    1.0079   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    1.9703    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242    0.6451   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416    0.5219   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.2053   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.5577   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -1.7288   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.1325    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293   -3.8792   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -2.2745    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -4.1584    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  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
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20179920

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
118
107
111
72
99
61
117
45
66
123
36
122
58
73
60
71
89
112
116
100
20
85
93
69
33
50
65
102
90
68
32
75
12
115
43
51
94
52
91
26
39
104
18
82
53
56
83
95
87
2
106
9
44
57
67
54
49
77
28
88
23
11
70
47
98
108
97
81
103
101
29
40
113
109
124
27
41
17
84
80
24
92
38
110
42
96
30
59
37
13
14
62
74
86
19
31
119
105
78
15
121
63
16
64
8
3
34
7
76
21
79
10
4
55
5
46
6
22
35
25
114
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.38
14 0.5
15 0.44
16 -0.14
18 -0.15
19 -0.15
2 -0.73
20 -0.15
21 -0.15
22 -0.15
3 -0.73
42 0.37
43 0.37
48 0.15
49 0.15
50 0.15
51 0.15
52 0.15
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
4 5 11 12 13 hydrophobe
6 16 18 19 20 21 22 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0133EBD000000001

> <PUBCHEM_MMFF94_ENERGY>
58.539

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.486

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334582385954714159
10764073 3 10844393438215785318
114674 6 18195526123797669657
12156800 1 15674546888509599975
12553582 1 18341902878558762769
12596599 1 17702395128818105831
12633257 1 18268434529650909439
12788726 201 17768533789670808312
13083527 12 18268686442009116824
13122387 1 17906170650845570235
13140716 1 18124315175124798634
14081887 123 17836347273626345146
14178342 30 18271525308392676280
14251705 54 18410290281113386546
14251757 17 17678713714683109815
14251757 5 16469539815904005982
14787075 74 18270414909481825076
15664445 248 17896599677494492845
17134984 74 17980179101446428887
17138139 8 16405326735229438751
19026451 147 18268127899056962799
20645477 70 18057881540619732805
20715895 44 17829312602616420517
20775530 9 18261956219703669471
21285901 2 17823396345385192167
21421861 104 18270975621419214089
22749437 52 18052809256878006647
23184049 29 18265332815596230454
23557571 272 18055343648449304402
23559900 14 18187635925367406253
23728640 28 17403174794438569872
238 59 18115037423237514002
2818148 4 17911553950038007790
2871803 45 18339085998292880852
345986 75 18130794464767986603
3797600 57 18339933696257195830
463206 1 18266173010342570779
5265222 85 15746154572319262446
5309563 4 18191876836690282747
57091435 65 18337942506532420106
9795274 37 18260548887753867851

> <PUBCHEM_SHAPE_MULTIPOLES>
446.64
7.53
4.34
1.64
4.03
0.66
0.07
-3.8
1.12
-2.16
-1.38
-0.55
0.1
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.987

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$