74978
  -OEChem-10171908073D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.1899   -0.6933   -0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -0.0403    0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -1.7800   -1.9043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -3.0241    0.9430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -0.2504   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -0.4828    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    1.2271   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -0.4674    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    0.3325    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.3125   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    1.8410   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.1553    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    1.7957    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    1.1552   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.6297    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.9238   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.1057   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.9037    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    1.3508   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    1.8282   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.0233    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -1.5384    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -0.1102    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    0.2939    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -0.8195   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.7943   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    1.4001   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    2.9140   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    0.0514    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -0.3898    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    2.3055    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    2.3040    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    1.6258   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.2167   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    2.1981    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    2.0254    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    2.9810   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    1.5445   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 17  3  0  0  0  0
  4 18  3  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74978

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
38
23
35
25
56
48
13
18
46
12
3
43
22
10
32
31
2
47
41
33
11
54
30
28
5
17
16
37
21
26
20
49
27
44
51
45
15
29
40
6
53
34
9
42
39
7
55
52
8
4
19
24
36
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.25
17 0.36
18 0.36
2 -0.25
3 -0.56
4 -0.56
5 0.45
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 5 7 8 11 12 15 rings
6 6 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000124E200000001

> <PUBCHEM_MMFF94_ENERGY>
21.5577

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18131068268316414513
11715629 250 18272938257874500476
121448 382 18122614226689847262
12173636 292 18260558843899256523
128993 33 18342187664760281192
12932764 1 18342178847255518115
13224815 77 18261392277675827037
13583140 156 18334861567809006153
13693222 15 14851888105177568089
13693222 7 18272368667832957384
14178342 30 18114187483295223443
14289901 80 18114478794190095185
15775835 57 18342462555678747128
15852999 172 17387107940343926770
16945 1 18188211008413196615
18186145 218 17489319598024171124
18981168 100 17676487207372654373
20559304 39 18189622639962859056
20671657 1 18341333275680017928
21486144 27 17458632181227138671
21501502 16 18342444933422546455
21524375 3 18055624269170459096
21864079 5 18334864969070365140
22854114 111 18336552637777205552
23557571 272 17489300949070365592
23559900 14 17604727555500814923
23598291 2 18342453712346327310
312423 11 18413949490276040479
3248919 1 17821441361380204739
474 4 18261111932381224692
5161694 15 15554462763925207060
6049 1 16805606897852680039
633830 44 18336561507232747372
6442390 28 18046654418524264450
7097593 13 18193832635394247307
7364860 26 18263085431510026954
74978 22 17846496985098806951
7615 1 18341878684913272743
88987 49 17489579048239828295
9882013 296 16443921590081192913

> <PUBCHEM_SHAPE_MULTIPOLES>
350.51
6.83
2.42
1.63
1.12
0.78
-0.26
-2.56
0.5
-0.88
0.12
0.45
0.22
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.995

> <PUBCHEM_SHAPE_VOLUME>
196.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$