11224409
  -OEChem-04252409243D

 55 58  0     1  0  0  0  0  0999 V2000
    0.2703    3.0009    0.0606 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    0.6295   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    2.4128   -0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875   -2.8756    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    0.1907   -0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717   -0.8010    0.7784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4318    0.1350    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673   -1.8806    0.6782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6849   -2.5803   -0.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8846   -2.0504   -1.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -0.7840   -0.6709 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7323   -1.0875   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -1.1003    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    0.3430   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1988   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    1.6186   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -0.7833   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.6418    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.7679   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.6338   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    0.7917    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    1.0789    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -1.7176    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    1.4817   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.2454    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612    1.2322    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    1.6253   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    0.3890    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5529   -1.1364    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8548    0.3267    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6737   -0.7881   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2311   -0.8913   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806   -1.3051   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -1.4055   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -1.8511   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -2.1581    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858   -0.4951    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    2.5325   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -1.7944   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388    0.1399    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -1.5247    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    1.9095   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.2916    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8578    1.2993    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877    2.1900    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    2.1624   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -0.0419    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -0.7445    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6399   -0.5684    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2913   -1.9427    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7525   -0.4770   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0684    0.3881    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862    1.2706    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1969   -0.2042   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0668   -3.4885    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 23  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 55  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11224409

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.19
10 -0.71
11 0.28
12 0.3
13 0.3
14 0.12
15 0.78
16 -0.15
17 -0.15
19 0.19
2 -0.43
20 -0.15
22 -0.14
23 0.57
24 -0.15
25 -0.15
26 0.41
27 -0.15
28 -0.15
29 0.06
3 -0.57
30 0.45
31 0.11
32 0.14
38 0.15
39 0.15
4 -0.57
40 0.37
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
48 0.36
5 -0.48
54 0.15
55 0.27
6 -0.73
7 -0.9
8 -0.71
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 acceptor
5 2 5 11 12 15 rings
5 8 9 10 31 32 rings
6 14 16 17 18 19 20 rings
6 21 22 24 25 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00AB455900000001

> <PUBCHEM_MMFF94_ENERGY>
75.4721

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.872

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13614518537317185804
10162869 55 18407478864842210486
10533779 47 15410621325208376598
106641 1 17489585654347597762
11135609 99 18271806878359463399
11181472 205 12324228443724355837
11386260 185 17241051023840604661
12089408 11 18411706477907394417
12498461 61 18273209794281518774
12592606 108 18334296448939356730
13692114 37 18271803553454038826
14117953 113 15791734104797675494
14202775 3 18272656697637410542
14400156 96 18262801895429907244
14428016 248 9727629514472990979
14617042 71 10447922880469660994
15198563 99 16153702090627133045
15247644 1 18410293601218948346
15392192 104 17703791397776094302
15690457 1 18410011018551112146
15706992 2 12031785894282146082
1754908 1 16200434676440029715
1754911 235 12612756821718452671
2026 5 18336266726036559250
21102433 48 18408599237269393250
21130935 74 17702111270028985670
21792934 111 18410290286237087784
21895431 317 18115301177755168778
23569917 315 18201447930507154734
23569943 247 17268375841732191958
23576562 1 15141817279568294967
3178227 256 14764352652386755949
335352 9 18187090546889810790
3633792 109 13984650439801287337
3711267 37 8790600450959661415
4173938 188 18131626794669909882
4339292 15 18040712554439411205
4353968 344 18187360992184985181
44389302 135 18130791105334174254
4760202 170 14418148339728593190
5758199 1 10303814272536896933
59682541 35 15841832252900780851
6081469 158 16877942732735579565
9962374 69 18409165524448280612

> <PUBCHEM_SHAPE_MULTIPOLES>
603.78
36.6
2.41
1.11
12.49
0.18
0.09
33.18
-0.93
0.41
-0.31
1.04
0.09
-2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1304.281

> <PUBCHEM_SHAPE_VOLUME>
334

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$