146152969
  -OEChem-06142410173D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.8545    1.1009   -0.8692 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923   -2.0091    1.0226 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    2.3261   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    0.2171   -1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -1.4662    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    0.6145    0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -1.6474   -1.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325   -0.6206   -2.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837    1.5069    0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9993    2.6526    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    0.3586    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    1.9611   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -0.7062   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -1.0452   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -0.3386    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0847   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638    0.1332   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.1693   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -0.6879    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356    0.8195    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -1.2167   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    0.0838    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -1.9525    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390   -1.3022    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    0.1438    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    0.8203    2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    1.7788    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    3.1274    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    3.4347   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    0.4057    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -0.6465    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    1.8785   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    2.4755    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -1.3201    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.9436   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.9630    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    0.3656   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.9496    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380    0.6216   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -1.5072    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -1.1530    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285    1.8986   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -1.7452   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    0.5897    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -3.0316    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1400    1.4206    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  3  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152969

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
58
87
27
8
3
37
52
44
82
79
49
21
34
78
63
110
9
100
72
32
101
69
96
23
113
36
93
86
40
56
97
47
48
81
20
71
11
90
39
68
105
50
31
108
70
7
10
88
55
83
95
85
73
80
33
5
29
46
59
54
43
92
51
38
12
35
15
62
106
94
75
84
25
89
17
99
16
18
102
2
61
6
107
64
57
42
104
26
14
19
41
53
112
74
22
60
77
4
65
13
111
109
98
24
76
28
91
45
66
67
103

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.2
11 0.3
12 0.3
13 0.23
14 0.09
15 0.57
16 0.06
17 0.09
18 -0.01
19 0.2
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
25 -0.2
26 -0.18
3 -0.65
4 -0.65
42 0.15
43 0.15
44 0.15
45 0.15
46 0.18
5 -0.57
6 -0.66
7 -0.21
8 -0.21
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 6 9 10 11 12 rings
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61E0900000001

> <PUBCHEM_MMFF94_ENERGY>
39.8231

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 14634869726235042244
11135926 11 17968087587117550451
11186622 174 14418135119676219518
11374522 101 14836134242756748851
11991303 11 14129355025616259753
12107183 9 12679463049798659799
12166972 35 17603587426715877028
12516196 113 18131073735677342065
12645989 146 15430035431747203326
13073987 5 18270679762781521554
13673619 4 18336552694313361257
13690498 29 18186803591656026807
13914758 101 15068614955605592708
13941219 33 16630529514215720663
14068700 675 18041001760642559245
14461889 52 18272931631473199162
14765038 42 15769774667278708438
14767858 380 17386014983036483615
14840074 17 16559031562689859253
14955137 171 18059861670877703629
15183329 4 15357983331019601382
15328829 1 17023451019777968642
15392192 104 14333410073180172421
15461852 350 18114185207985825678
1577012 14 16515693200001405724
18335252 98 18272658948167897254
20567600 254 8430320113073625395
21267235 1 18335431205628160219
21315759 40 16660362584586905914
21403212 168 12463297934665469495
21623969 137 17489593337722707678
22149856 69 18058748930254368562
23081809 10 16805613525472365332
23559900 14 18410006668045023633
23622692 88 11527944543424433651
249057 25 16588028979018484380
2838139 119 14706927311166136487
3418910 222 18271814531944654224
4015057 19 15430330126153320820
4325135 7 17676487229053186471
437815 12 18273217500322545197
5104073 3 17774444850660742258
513202 73 15337732460706804527
5283156 175 17385441012249676243
59755656 520 10809345576702708057
6394761 36 7997976782234352514

> <PUBCHEM_SHAPE_MULTIPOLES>
499.09
22.29
2.08
1.55
19.79
0.55
-0.48
-7.19
7.95
-2.18
-0.09
2.44
-0.15
2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.709

> <PUBCHEM_SHAPE_VOLUME>
286

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
