60378875
  -OEChem-04232405543D

 39 41  0     0  0  0  0  0  0999 V2000
    4.2302   -1.1885    0.7691 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -3.6242    0.2734 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -1.0410   -1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.8806    0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -2.6910    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.0167    0.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7406    1.8287    0.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    0.4012    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.8862    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -1.0974    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -2.2492    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    1.1641   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    2.1811   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -2.7378   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    2.4421   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    2.9461   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -0.4430   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.5146    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -0.8111   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -2.2014   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    1.1041    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    0.7359   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -0.2218   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    1.8661    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371    1.3390    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -2.6425    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.9354    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    0.7772   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    2.5841   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -3.4330   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -1.9365   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    3.0492   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    3.9423   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -1.5562   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    1.8534    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985   -0.5194   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    2.8248    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    1.5112    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    2.0354    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60378875

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.2
11 0.41
12 -0.15
13 -0.15
14 0.29
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.46
20 0.66
21 -0.15
22 0.07
23 -0.15
24 0.28
25 0.48
28 0.15
29 0.15
3 -0.23
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.57
6 -0.57
7 -0.56
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 6 8 9 10 rings
6 17 18 19 21 22 23 rings
6 8 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
03994EFB00000001

> <PUBCHEM_MMFF94_ENERGY>
64.8403

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18267601130714898966
10906281 52 17702954605139717777
12236239 1 18341893004281522556
12633257 1 17968078799308579450
12788726 201 17846226522624531073
13009979 54 17626940885864543370
13627175 23 18269291100791025832
14251764 75 18262806284031531892
14787075 74 18411693314566030595
14790565 3 18413109489447150809
14840074 17 17967536812969159020
15238133 3 18201991140890070632
15342168 16 18409729547716414143
15840311 113 18123760760390083453
20465049 17 18338812134546916214
20511986 3 18200863058708019932
20715895 44 17835509428618245909
20775438 99 16045862290533066222
21033648 144 18041550433791892158
21365058 113 17837787624731370174
23559900 14 17560240189723111623
23845131 108 18040152941755525667
2637199 183 18411701002298780894
3004659 81 18272370850188001148
38570 142 18334870432742843950
397830 11 18187943742417481369
44154327 71 18343017753221370067
474 4 18410851027938664463
5048184 11 18263080084238813812
5104073 3 17968647354599867562
5312544 6 18411417302006420491
6034566 193 18043828686309757477
8272917 22 18336547118585844578

> <PUBCHEM_SHAPE_MULTIPOLES>
494.62
12.37
3.72
1.31
8.99
1.87
0.12
-10.16
-0.55
-3.25
-0.13
0.3
0.03
-2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.273

> <PUBCHEM_SHAPE_VOLUME>
279.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$