123935
  -OEChem-10241503063D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.0189    2.6053   -1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.6028    1.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    2.9333    0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -1.7369    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    0.3409   -0.1621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -2.1716   -0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.6170   -1.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.9229    0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2442   -0.0651    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.3706   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.8980   -0.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0210   -0.3840    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    2.2369    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    0.1087   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -1.3021   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    1.1685    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -1.0005    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.3517    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -0.8464   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.5451   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    0.4652   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -1.0707   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.0618   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    0.3168    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581   -0.2569   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -2.0426    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -2.8280    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    3.4670   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.2376   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -1.2447   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123935

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
70
105
103
121
53
25
93
63
96
40
90
122
91
58
78
39
48
68
107
76
101
36
100
12
9
118
82
112
79
8
64
54
46
115
94
50
77
10
88
113
73
65
81
16
104
98
33
86
38
15
110
60
97
117
35
67
31
89
44
80
22
30
114
66
87
41
29
3
109
61
102
11
28
59
27
83
84
56
45
95
49
99
69
108
4
71
85
106
20
21
119
26
23
72
14
34
62
47
17
18
6
74
42
57
92
19
52
120
37
32
55
75
13
43
2
51
5
24
7
116

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.06
11 0.33
12 0.57
13 0.66
15 0.57
2 -0.57
21 0.37
26 0.36
27 0.36
28 0.5
29 0.37
3 -0.57
30 0.37
4 -0.57
5 -0.73
6 -0.99
7 -0.8
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 1 3 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001E41F00000001

> <PUBCHEM_MMFF94_ENERGY>
19.1826

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17907013233329671180
116883 192 18339351977165133605
12553582 1 18338244764692553578
15502722 9 18192433201809986372
17041 50 18335410275513801653
1741750 31 8934413217676734254
18186145 218 12035453822133536582
18410436 195 18342452634309685184
19765921 60 11818995196828836533
20281407 28 18272090435841482778
20361792 2 18412547595717716886
20645477 56 8717955687863546574
20645477 70 18267856371498420271
20671657 53 18409726266139795275
20711985 327 18202573860303570660
20711985 344 18118399549211792072
20871998 22 18411972568490371680
20871999 31 18263082119594467349
21069387 34 17774707741234627719
23382010 3 17023191568960845938
23419403 2 18046310181491339044
23500284 214 10954042367748512622
23532345 88 18197486544730249175
23557571 272 18198894821931285960
449060 23 18129954372964262650
6049 1 17750521848398694539
7364860 26 18198339765378876128
81228 2 18120662327146508768
81539 233 18047747384785534596
9882013 296 12031779280069550423

> <PUBCHEM_SHAPE_MULTIPOLES>
270.27
6.74
2.68
1.15
1.47
1.91
-0.07
-5.57
1.64
-1.32
0.27
-0.08
-0.11
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.166

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
