24835331
  -OEChem-05102422563D

 55 58  0     1  0  0  0  0  0999 V2000
    1.9006   -0.6032    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.1581   -1.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   -4.1410   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030   -1.4522    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -3.8597   -1.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    0.8845    2.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    1.4441   -0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -2.4124    0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -2.6555   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    1.4055    1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    3.9759    1.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    4.3333   -1.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -3.2455    0.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7444   -2.0668    0.9673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0327   -2.7656   -0.7458 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7268   -1.0325    1.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1283   -1.6606   -0.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3957    0.2081    2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -0.5043   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.3978   -0.6646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8458    0.8129   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -0.6573   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    0.7125    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    1.7340   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -1.3231   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    1.4061    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659   -0.6311    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.7321    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    2.4288    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    1.9138   -1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    3.3035    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    2.7884   -2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    3.4831   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -3.8124    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -2.4262    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -2.4226   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.4815    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -2.0819    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -0.0645    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.8966    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -4.4224    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -0.8296    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -4.1746   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -1.8828   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    1.6742    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    2.4701    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -2.1269    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154   -1.1480    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.2896    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    1.3859   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.9197   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587   -2.9390   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    2.3379    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    3.7231    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    4.3292   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 47  1  0  0  0  0
  9 25  1  0  0  0  0
  9 52  1  0  0  0  0
 10 28  1  0  0  0  0
 10 53  1  0  0  0  0
 11 31  1  0  0  0  0
 11 54  1  0  0  0  0
 12 33  1  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24835331

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
19 -0.06
2 -0.36
20 0.56
21 0.05
22 -0.14
23 0.08
24 0.03
25 0.08
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.68
30 -0.15
31 0.08
32 -0.15
33 0.08
4 -0.68
41 0.4
42 0.4
43 0.4
45 0.4
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.45
53 0.45
54 0.45
55 0.45
6 -0.68
7 -0.16
8 -0.68
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 donor
6 1 13 14 15 16 17 rings
6 22 23 25 26 27 28 rings
6 24 29 30 31 32 33 rings
6 7 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
90

> <PUBCHEM_CONFORMER_ID>
017AF50300000002

> <PUBCHEM_MMFF94_ENERGY>
102.1103

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18334848430121616293
10674148 151 18194689392294415644
1100329 8 18410299069286322187
11007060 377 17618803778254328420
11513181 2 17986110936270488054
11578080 2 12894530792851421955
11582403 64 15765530737242890016
11963148 33 17686619448153819411
12156800 1 16125875590264156344
12160290 23 17256774838701531972
12422481 6 17973971146905166912
12788726 201 17682968682558746146
13140716 1 18266174118074387317
13383668 362 18411979196094655203
133893 2 17894635902007423125
13540713 5 18271811250815434303
140371 6 18198070175161969605
144659 178 18055360145461523177
14739800 52 18059011804298121081
14790565 3 18050009092830419380
14955137 171 18341618092331007132
15475509 35 16732991907929148673
15664445 248 18269573679838192950
15775530 1 17969197019777077997
15927050 60 18051701233152175030
17492 89 18337396036891317803
17980427 23 17988071198140850127
1813 80 18041560226275134982
20600515 1 17909275680293398253
20642791 178 18410016575785067036
20739085 24 18341609274700208658
21033648 29 17913749645178903649
21421861 104 18334864917593885489
21796203 349 17760131420663949891
21859007 373 17750781161861889493
23366157 5 18187372059935626029
23559900 14 18342177748176731911
25147074 1 18343022233679245215
3117164 225 18340768148758485073
3380486 145 17907539646259679764
3411729 13 18261679288760257549
3493558 16 17487620706677829275
350125 39 18335990787863316189
4409770 3 17322102330550347965
469060 322 17832439600589832378
5104073 3 18337410305109461017
6287921 2 18341038722691551218
67856867 119 18412263965379391903
9841814 1 17821444642787869265
9896288 288 17761779863455737208
9981440 41 18048323541857843315

> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
10.19
5.36
1.63
15.68
1.12
-0.46
-2.15
-3.55
-7.58
1.38
-1.65
0.84
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1335.334

> <PUBCHEM_SHAPE_VOLUME>
325

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$