9587156
  -OEChem-05042414423D

 36 37  0     0  0  0  0  0  0999 V2000
   -6.6310   -1.2170    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.4127   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.8166   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -1.6025   -0.5018 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4479    0.1695    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -0.5616    0.0955 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2585   -0.0884   -0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    2.2276    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.5092    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -0.1309   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.6426   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.3065    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -0.1997    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -0.9970   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    0.9521    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144   -0.9233    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278   -0.4543    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    0.8775   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.1097   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133    0.7967   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    1.5787   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.6301   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9503   -0.6763    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.2762   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    2.1996    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -1.9003   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207    1.5946    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -1.8971    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.7323   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101    1.2216   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074    2.5516   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    2.4944    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    2.9779    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345    0.2387    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6207   -1.4147    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2845   -0.5312   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
9587156

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.09
11 -0.15
12 -0.15
13 0.13
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.41
19 -0.15
2 -0.09
20 -0.15
21 -0.15
22 0.63
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.52
5 -0.52
6 0.91
7 -0.51
8 -0.85
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 8 donor
3 7 8 18 cation
6 10 16 17 19 20 21 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
009249D400000002

> <PUBCHEM_MMFF94_ENERGY>
82.8356

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335978770127817752
10087517 78 14620805873030897883
10299344 5 16732701640394642714
10638233 991 15430044257535446590
11089746 13 15913321412301403744
11315181 36 15647060374132460845
11524674 6 17775286088662357175
11646440 116 18201723959158488825
12091667 2 18202279200283793541
12166972 35 18335704965651935245
12236239 1 16877943827941846420
12516196 113 18273495671931471496
13073987 5 18271247105995798243
13402501 40 18412544293130511582
13533116 47 14979683148379953318
13685833 64 18411139134407774378
14123256 10 11169911688647173939
14251764 18 18201720669165891461
14251764 46 18410854369206468610
14341114 176 18410013269071984941
14933364 13 18408886239103355853
15042514 8 18117844520149047587
15183329 4 18340761568182655083
15419008 47 18412257328991301297
15716309 27 18412545435908186823
17844677 252 18333455347887176509
18608769 82 18261958543761128795
19141452 34 18201434826218276422
19489759 90 17822010904852210905
21033648 29 18200858635403200401
21095086 128 15863787292372952226
21150785 3 13551191104385021323
21236236 1 18059857199474169345
21267235 1 18409171008356801876
21279426 13 18195809570074497255
21315759 40 16225765215965687003
21623969 137 18202286891853062430
22224240 67 16486965199199215486
2297311 6 18040435482310886541
23198884 109 16225768501584156036
23402539 116 17988636411463129189
23559900 14 18130215047530423288
246663 6 17676492756945148043
300161 21 12607409879803834949
3004659 81 18187083953909328580
328311 84 18411140225123921062
3545911 37 18413107264263324559
4073 2 18188211021789099058
4325135 7 12179843905079694282
5104073 3 18339358553060231465
59755656 215 18337108973887400374
59755656 520 17313382348696742667
67856867 119 12247381437076097099

> <PUBCHEM_SHAPE_MULTIPOLES>
429.04
21.74
1.58
0.82
0.68
0.25
0.01
-5.32
3.46
-0.17
-0.09
-0.14
0.04
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.559

> <PUBCHEM_SHAPE_VOLUME>
237.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$