101579718
  -OEChem-12272223293D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.3620    0.5791    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -1.2237    1.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -1.5670    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660    0.8226   -1.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -2.9563    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    3.1135   -1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    3.1113    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -2.4881   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    2.2157    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464    0.5721   -0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -1.0869   -0.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7581    0.4391   -0.1148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4337   -1.5557    0.6898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4277    1.0336   -0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1816   -0.8328    0.1926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4101    2.5144   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -0.6777    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.3133   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.5247    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -0.7465   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    1.0914    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.4558    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.0469   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -3.0725   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -1.5138   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    0.8346    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -1.4093    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.8281   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -1.1246   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409   -1.2220    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104    0.4848   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -3.1066   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    1.0239    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    4.0874   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -1.2004   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    2.0278    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -3.3534   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -2.4319   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -3.9987   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    2.6061    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  2  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101579718

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.57
11 0.28
12 0.28
13 0.28
14 0.34
15 0.56
16 0.66
17 0.08
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.09
23 0.63
24 0.28
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.15
34 0.5
35 0.15
36 0.15
4 -0.68
40 0.5
5 -0.68
6 -0.65
7 -0.57
8 -0.36
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
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 7 acceptor
1 8 acceptor
1 9 acceptor
3 6 7 16 anion
3 9 10 23 anion
6 1 11 12 13 14 15 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
060DFBC600000002

> <PUBCHEM_MMFF94_ENERGY>
83.2846

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18273205413535500993
10498660 4 18260823774582932029
10670039 82 18187378636037400572
10759866 29 18040988506162013138
12107183 9 17609476251948080218
12173636 292 18262232210534280935
12236239 1 16660354917864509090
12403259 415 18200875188423138128
12596602 18 16298946579965505016
12730499 353 18271811245592259866
12788726 201 18259697922068280473
13402501 40 18340768238266995865
13911987 19 17845663680588214136
13965767 371 17025989628300521644
14739800 52 18116411804731588840
15163728 17 17824290201146687686
15961568 22 18114466742596824108
16988056 13 15231557854252358205
20510252 161 18409448060134181601
20645477 70 17632585911816093278
221357 26 18272931622202782240
22393880 68 18341339894768115782
2297311 6 18337117864015580553
23114952 82 18200316502807810478
23402539 116 18187640379406676010
23557571 272 18261681462050424571
23559900 14 18053939559437603042
3472631 163 17821723944611452645
4028521 119 18334851706337292761
469060 322 17168726192737133489
5104073 3 18334013860975338339
5895379 119 17968393259813069132
59755656 215 18411703192505170590
633830 44 18051682253612695981
7808743 9 18187923945737424428
9709674 26 18269836419555582655
9981440 41 18113614594872129130

> <PUBCHEM_SHAPE_MULTIPOLES>
435.22
10.41
3.35
1.12
4.2
0.13
-0.1
3.43
-1.96
-1.13
-0.83
0.27
-0.19
2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.066

> <PUBCHEM_SHAPE_VOLUME>
239.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$