60397903
  -OEChem-04232402463D

 49 52  0     0  0  0  0  0  0999 V2000
   -1.0101    1.8620   -1.5508 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.9295    1.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -2.8739   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.0171    1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.1181    0.9508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    2.0127    0.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    2.1390   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    1.2087    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    2.0159   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    1.7806   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    1.8785    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    3.2157   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.3548    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -2.7574    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -1.8984    2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    3.3620   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.8911    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    2.4315   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.6401   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    1.8340    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -2.7307   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -2.4049   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -2.5545   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -2.6080    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -2.4318    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    1.5989    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    1.6944    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -2.2147   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -2.8349   -2.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    3.9627   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    0.0540    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    0.6844    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -2.3389    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -1.4085    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565    4.2019   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    2.5472   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    1.5633   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.9070    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.5248   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -2.6433    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -2.3196    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    1.4896   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    1.6597    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -1.8630   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -3.1601   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.4660   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -2.9647   -3.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -1.8609   -3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -3.6651   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 21  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 26  1  0  0  0  0
 19 37  1  0  0  0  0
 20 27  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60397903

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.08
10 0.04
11 0.23
12 -0.15
13 -0.15
14 0.08
15 0.34
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.14
29 0.28
3 -0.36
30 0.15
31 0.37
32 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.55
6 -0.57
7 0.05
8 0.12
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 6 9 10 11 rings
6 10 11 19 20 26 27 rings
6 14 21 22 23 24 25 rings
6 7 8 12 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0399994F00000002

> <PUBCHEM_MMFF94_ENERGY>
98.0576

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18122909990769264765
1100329 8 18334568028221798632
11513181 2 18273217529507037719
12156800 1 16304069243109240114
12788726 201 18055351594344250733
14117953 113 17904744597191159253
14279260 333 17972315390363796132
15297060 5 17917425423787204818
16752209 62 18126278881522509165
17138139 8 17912901045704012445
20764821 26 18271822214959547630
20775438 99 14957419597007253982
21796203 349 17972054551976917368
23419403 2 17328367532251456930
23536364 44 15591638720986959956
27425 322 15215231502617316045
3027735 51 18056772137587179103
35225 105 17916882338400360081
469060 322 17538235680332205394
57527452 28 16614685482581276247
6287921 2 17557140597967318783
6438718 38 18052556644286889864
6669772 16 18262814995073878142
7226269 152 17182205354837888432

> <PUBCHEM_SHAPE_MULTIPOLES>
573.09
6.97
5.44
2.17
0.61
1.98
-0.19
-5.56
0.33
-0.12
-1.22
-0.2
1.44
-2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1244.62

> <PUBCHEM_SHAPE_VOLUME>
314.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$