62047022
  -OEChem-04242422223D

 36 37  0     0  0  0  0  0  0999 V2000
    4.8422    2.1141   -0.1845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    2.0786    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272    1.4400   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -1.9382    0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -1.4468   -0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    1.0058   -1.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -2.5373    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.4843    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -2.6611   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -0.1787    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -1.8046   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    0.8066    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888    0.4863   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -0.8193   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -1.1819    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.1289   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.3217    1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.5542    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881    1.0302   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    2.0858   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -3.5076    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -2.3360    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -3.4788   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -2.8904   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    0.0121    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.8180   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -0.7554   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -1.1403   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.7548    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    2.1502    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    3.3826    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    0.0477    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    1.9134   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691    0.2887   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365    0.6882   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    2.9157   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62047022

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.72
16 0.14
17 0.28
18 -0.11
19 0.28
2 -0.36
20 0.23
25 0.15
26 0.15
27 0.37
28 0.15
3 -0.36
32 0.15
36 0.15
4 -0.57
5 -0.73
6 -0.57
7 0.14
8 -0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 6 16 18 20 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03B2C32E00000001

> <PUBCHEM_MMFF94_ENERGY>
52.4033

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18271530887507187784
11370993 70 18408321103185693396
11640471 11 18334866025695077622
12403260 363 18196646302839878410
12633257 1 15430313702424922028
12788726 201 17846503582511985337
13583140 156 17531537464396808955
14117953 113 18335136458453757044
14250199 8 18197225741236169439
14767858 380 18270102618151156615
14787075 74 18409452527059016067
14790565 3 17984992488543360377
14931854 50 18272089387563826213
15196674 1 18409448106851567254
15420108 30 16828964691160924898
15840311 113 18052550881243274729
17492 89 18410294700725320842
17834072 32 18408606971850338964
17959699 21 18336259025634392613
192875 21 18339636716443109130
20715895 44 18191012409891848589
22749437 52 18409173237850991012
23227448 37 18334856134617523391
23558518 356 17839753564917879371
23559900 14 18343018848828751866
4028521 119 18271249416788495246
474 4 18333732381688030123
526903 126 18341338841968040227
6034566 193 18044966638111305277
6328613 192 18188780560981910300
9981440 41 18263643021292009770

> <PUBCHEM_SHAPE_MULTIPOLES>
387.87
9.84
3.13
1.16
1.47
0.67
-0.13
-6.07
3
0.53
-0.36
-0.14
-0.54
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.566

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$