14870
  -OEChem-05042412053D

 48 47  0     1  0  0  0  0  0999 V2000
   -4.9116    0.2149   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299   -1.7568    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    1.6795    0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.3617   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.4560   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.4752    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    0.3570   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -0.3840    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.3305   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129    0.4998   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.5198    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   -0.2639    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    0.2499   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648    0.6004    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.5771   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757   -0.4237   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2873    0.5877   -0.2571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6599   -0.0249   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.7321   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    1.2384    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.3053   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -0.8765    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.8262    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -1.3644   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010    0.7419   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    1.2354    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   -0.7963    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567   -1.2368   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.2093    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.6968   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    1.3204    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254    0.9584   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -0.8805    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.4111   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -0.7102    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9797   -1.0921   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.5940   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    1.1228    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1620    1.4196    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173    1.0318   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0671    0.0030    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735   -1.2735   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153   -0.7801    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085    0.9881   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674   -0.3649    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4453    0.7196   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8357   -0.8727   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8154    2.3245    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 48  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14870

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
13 0.06
15 0.66
16 0.28
17 0.28
2 -0.57
3 -0.68
48 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00003A1600000001

> <PUBCHEM_MMFF94_ENERGY>
6.0573

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17632580465813145691
11638347 137 13984655942065551440
12091667 2 16587739841466637278
13885169 127 18342459218678925753
14123256 10 18131632283637372940
14251764 18 18334293154214065883
14251764 46 18410855464423135590
14428016 248 18040442101061361116
14729087 3 18272088280047397089
15510794 2 18131637785686301638
155225 1 18272089367070028369
20621476 8 18186518795640967372
21095086 128 9151175351023893792
21150785 3 10952050056894522900
21267235 1 9007055773043257007
22224240 67 17095522907007926298
232437 2 18410573993910554574
23521765 1 18341894095619615854
23581129 1 18409448089539575822
246663 6 13190340162756489638
28498 318 17846781793835140374
33684 2 18410573985156732398
4325135 7 18187364329205405150
59567204 34 18059296462151735249
67123 10 18342175578727383695
8209 1 18413388739915086558

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
34.48
1.01
0.64
27.94
0.02
0
-6.3
-2
-1.17
-0.11
-0.08
-0.03
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.561

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$