9848888
  -OEChem-10101915363D

 72 74  0     1  0  0  0  0  0999 V2000
    3.7461   -0.3756   -0.6658 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -0.4692    2.4779 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -2.8137   -1.8566 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.6031    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -1.2498   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    0.1179    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    0.4075    0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    0.5637    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.8132    0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    1.4565   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    2.0623   -1.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5472    2.3237    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -0.9457   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    3.3646   -2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    2.4647    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9867    3.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -1.5664    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    1.3080    2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -2.8076   -3.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -3.5799   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -3.9009   -2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.3513    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    3.7282   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    1.5013    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    3.8784   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    2.7649   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    5.2295   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -0.6936    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -1.5715    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -1.1858    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -2.9596    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955   -2.5759    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -3.4242    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    2.0323   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.5679   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    1.3676   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    3.2377    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    1.5509    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -1.9839   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -0.8764   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.3232   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    4.1254   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    3.1870   -3.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    3.7740   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.3540    3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -2.0255    3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -0.8978    4.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -1.2475    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -1.5191    3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -2.6072    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    1.6340    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    1.9789    2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    1.4016    3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -2.3873   -4.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -3.8244   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.2043   -2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -3.6382    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -2.9794    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -4.5912   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -3.9937   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -4.9038   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -3.4744   -3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    4.5987   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    2.9189   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    5.3830   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231    5.3414    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    6.0214   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.0920    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9680   -0.5569    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -3.6232    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869   -3.0267    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -4.4894    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 68  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 28  2  0  0  0  0
  9 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 63  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 69  1  0  0  0  0
 31 33  2  0  0  0  0
 31 70  1  0  0  0  0
 32 33  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9848888

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
70
44
3
51
67
36
108
88
64
56
107
72
85
97
101
58
31
65
18
62
26
110
17
112
81
30
46
106
71
42
119
96
50
68
5
54
29
49
21
75
92
6
59
60
52
15
87
90
84
63
45
77
69
53
66
80
48
24
118
34
22
20
73
38
76
57
93
16
111
113
25
28
47
12
27
14
19
35
4
91
100
2
104
39
43
117
11
23
82
7
55
98
37
8
41
10
114
32
109
83
89
9
78
94
40
79
105
99
95
102
115
86
74
103
33
13
116

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 0.76
10 -0.08
12 0.14
13 -0.08
15 -0.14
16 -0.08
17 -0.08
18 -0.08
19 -0.08
2 0.54
20 -0.08
21 -0.08
22 0.08
23 -0.15
24 -0.02
25 -0.14
26 -0.15
27 0.14
28 0.29
29 0.29
3 0.54
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.59
5 -0.59
6 -0.53
63 0.15
64 0.15
68 0.45
69 0.15
7 0.86
70 0.15
71 0.15
72 0.15
8 -0.71
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 6 donor
1 8 acceptor
1 9 acceptor
5 7 8 9 28 29 rings
6 15 22 23 24 25 26 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0096483800000001

> <PUBCHEM_MMFF94_ENERGY>
65.7128

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17749937874126731080
12107698 1 18333736836275640526
12128747 34 17059784291433880513
12422481 6 18059848506328181255
12788726 201 18259990348947936161
13383661 66 17056717753504754158
1361 2 17981054329501419503
14068700 675 17895179005502214218
14068700 686 18343302561145846148
14725015 67 18411139138571373058
150020 26 17916313731785379022
15420108 30 17480850261835141832
15484559 13 17465680274042175548
17909252 39 18342471351982610112
17974551 9 16840790041971476616
18681886 176 18269003136482896644
19301679 30 18338250344698628825
19315092 285 17385991910345666578
19319366 153 17464819360943109372
1979834 28 18131075982051194003
20764821 26 18267872863803727983
23559900 14 18268999682590257679
25222932 49 17681561659699215099
3004659 81 18187086203976287125
463206 1 18195257830408114359
5081480 168 12902684723885911778
5309563 4 18340498866882509549
613672 6 18411691102514987503
6679774 75 17177446170311706625
6823239 73 18269567035333875006

> <PUBCHEM_SHAPE_MULTIPOLES>
701.21
12.68
6.18
2.91
10.86
3.3
-1.43
-9.03
-5.93
4.45
3.42
-6.21
-1.76
2.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.021

> <PUBCHEM_SHAPE_VOLUME>
420.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$