126941
  -OEChem-06282408373D

 55 57  0     1  0  0  0  0  0999 V2000
    6.6948   -0.3640   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    2.2752    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.1271   -2.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -4.4354    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -3.2077    2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    3.0043    0.4138 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7291    0.6932   -0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.7691    0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -0.5736   -2.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686   -2.4846   -1.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -2.5150    1.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153   -0.5693    2.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -4.4229   -0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924    0.2330   -0.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3888   -0.9118    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    2.6776    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -2.2029    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.8117   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.0337    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.6911    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    2.1543   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    2.8791    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -0.1094   -1.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.8323   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    2.5571    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    1.3764   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    3.5500    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -3.2966    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.7122   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.5165    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -1.2067   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -1.2314    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -3.0753   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    1.0833   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.5609    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586   -1.1542    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -2.5956   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -1.9915    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.1981   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    3.4144   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    3.1795   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    1.9851   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    3.2833    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4582   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    2.7170    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    3.7304    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    4.5128    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    2.8552    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    1.1749   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -0.5696   -3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -5.1528    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -1.1083    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.1910    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -4.9084    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -4.8869   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 51  1  0  0  0  0
  5 28  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 32  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 33  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126941

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
111
114
156
140
74
139
4
60
78
95
103
134
85
23
11
99
112
133
9
123
122
129
137
22
36
120
43
24
144
71
81
113
68
97
29
158
17
121
62
157
142
107
44
130
87
56
141
28
98
102
63
86
5
162
83
41
155
126
154
73
149
117
30
55
61
148
40
42
163
39
150
100
127
10
7
138
110
2
34
128
67
19
32
52
14
48
33
72
91
37
104
125
70
90
35
106
88
8
105
59
108
79
143
92
27
82
101
13
25
53
76
20
57
151
119
118
15
50
47
131
146
96
64
49
51
147
77
31
58
132
3
16
136
80
160
89
135
161
12
38
65
145
94
116
153
18
75
46
66
93
84
21
26
6
45
159
124
152
54
115
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.65
10 -0.62
11 -0.62
12 -0.9
13 -0.9
14 0.36
16 0.1
17 0.06
18 0.51
19 0.09
2 -0.57
20 0.54
21 -0.15
22 -0.15
23 0.66
24 -0.15
25 -0.15
26 0.17
27 0.37
28 0.66
29 0.16
3 -0.57
30 0.31
31 0.62
32 0.41
33 0.72
39 0.37
4 -0.65
42 0.15
43 0.15
44 0.15
45 0.15
49 0.15
5 -0.57
50 0.5
51 0.5
52 0.4
53 0.4
54 0.4
55 0.4
6 -0.84
7 -0.73
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
1 8 acceptor
3 1 3 23 anion
3 4 5 28 anion
4 10 11 13 33 cation
6 10 11 30 31 32 33 rings
6 16 19 21 22 24 25 rings
6 8 9 26 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0001EFDD00000001

> <PUBCHEM_MMFF94_ENERGY>
110.3459

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.358

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17129022659874941968
10169797 241 18201998855083948306
10622 236 18189330187287422298
10928967 22 18271240637675109975
117089 54 18194411219324239399
11796584 16 18271530771786378700
12422481 6 16845307037369585493
12633257 1 14978844375753649257
13103583 49 17702683166974245793
14480069 147 18186807937108239819
14950920 106 16845015744382336225
15250474 111 18264488378403474498
15320291 9 18048589326808630931
15669420 48 16517107308961584244
15728490 83 18337673023151996187
17909252 39 18411412934399506978
18393751 57 10519705644425683565
20775530 9 18342457079648192605
21599406 157 17530966865243796390
25222932 49 18342165679814151748
2748736 6 9079122124424464982
2838139 119 11242244207879267612
3383291 50 17488449803308148581
3737641 26 18200030780119188465
437795 163 18408600332928574154
439807 62 18260267425856977691
463206 1 18050845520894988608
474113 269 17630325466977261007
484985 159 18412829071591414817
50009960 94 18119778410593626690
5104073 3 17917424298780723128
6201320 221 16690464194269885679
6201460 15 18116703024383108290
6431902 208 18410284813841493338
7970288 3 18266174131518692355

> <PUBCHEM_SHAPE_MULTIPOLES>
609.93
16.75
5.53
2.21
10.56
3.64
0.55
17.57
1.4
-1.98
-2.8
1.02
0.21
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1309.094

> <PUBCHEM_SHAPE_VOLUME>
331.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
