69749405
  -OEChem-04232409413D

 39 39  0     1  0  0  0  0  0999 V2000
   -2.7652   -1.5246    0.1359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    0.3303   -2.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961    1.1124    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    0.5681   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -0.8584   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -0.0014   -0.6472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1555    1.1618    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -0.1913   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -1.6139    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    1.3239    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    2.4563   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.7909   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.9472    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.1091    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -3.4530    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    0.3620   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    2.2264    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    2.9488    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    0.2157   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    0.9898    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    0.5168    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    2.2510    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    1.3789    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    3.3053    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    2.4168   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    2.6738   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -1.7135   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.6273   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.5576    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -1.3874    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -2.2140    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -4.2396    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -3.7018    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -3.5256   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    2.9081    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689    1.8645    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    3.3507    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    2.2623    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    3.7754    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69749405

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
12 0.36
13 -0.05
14 0.14
16 0.66
17 0.28
2 -0.57
29 0.15
3 -0.43
4 -0.57
5 -0.47
6 0.29
8 0.57
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 4 acceptor
3 7 10 11 hydrophobe
6 1 5 6 8 9 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
04284A9D00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9068

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
13132413 78 17759234099026986162
14817 1 17613997821375958846
15775835 57 18338249162817841409
15852999 172 17462245236312527367
16945 1 18115039510475802647
18981168 100 18265593464413595121
20510252 161 18045793547900416598
21041028 32 17764027965144065026
21501502 16 18334859381233380347
21524375 3 18342453785302670940
23419403 2 15382987723730448606
23558518 356 18269837682645414601
2748010 2 18121220054308616207
3286 77 18340205305704524774
568465 68 17392758064458600075
5939293 188 17770504127440138377
598444 67 18195818589616731273
7364860 26 18336547092774440491
81228 2 17394444041086203474

> <PUBCHEM_SHAPE_MULTIPOLES>
351.69
4.43
3.58
1.66
0.68
0.23
-0.38
-1.54
0.32
-1.39
2.16
-0.24
-0.31
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.605

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$