70509203
  -OEChem-05032420283D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.1192    0.5303   -1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -3.2364    0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    0.2992    1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    4.3143   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    2.1757   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    1.5543   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    0.2976    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.4341   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.0928    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -0.4999   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.1513   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -1.2804    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -1.6875   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -2.0779    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    2.7466   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.4278    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -1.4242   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -0.2660    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554   -2.1181   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -1.5391   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    2.9940   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -4.0034   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    1.6032    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    1.0886    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    2.4078   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.5183    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -0.2079   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.5792    2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -2.2586   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    3.6258   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    1.4313    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.8802   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -3.1093   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5679   -2.0844   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -4.3588   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -3.4552   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -4.8900   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    1.8924    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    2.3433    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    1.6051    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    4.5386   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70509203

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.08
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.71
22 0.28
23 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
41 0.5
5 -0.57
6 -0.17
7 0.03
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 21 anion
6 11 16 17 18 19 20 rings
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0433E29300000001

> <PUBCHEM_MMFF94_ENERGY>
92.5085

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18261671596584444372
10759866 29 18271535290002101985
11578080 2 17604410913189941660
12107183 9 18197787587962991465
12553582 1 18265889172843749206
12633257 1 18271246019759735519
12644460 14 18408605889429162848
13533116 47 18341324609227591075
14251757 5 17612303053119515244
14739800 52 17631723984514636849
14790565 3 18050007993203104444
15042514 8 17690565182624668326
15842332 3 18058999713790414511
16110190 28 18200588099455134006
17492 89 18411699924446995499
17818456 19 17988086574071366505
1813 80 18263924345733445522
20567600 347 17971750223462996612
20600515 1 17912360927538630444
20645477 70 18116692158378482207
20739085 24 18271526395040149778
21065198 48 18342177812896257113
21421861 104 18409169904587513640
22849341 161 18195542406060854473
22950370 63 18338520716325568534
23559900 14 18340478993752339095
23566358 27 18409171025536599700
25147074 1 18130218363492718943
314173 41 18338518517244316790
3421961 26 18409729534615084794
3633792 109 18336529609027591863
4409770 3 17397259434945378540
458136 41 18263362667148548140
474 4 17973162017594312165
5104073 3 18343028800615734283
56633871 153 18127971902324298287
633830 44 18124883614294818732
7097593 13 18342451560920886125
9841814 1 18260824865462271658

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
10.4
4.41
1.29
11.74
1.04
-0.36
-3.32
-2.33
-7.37
0.69
0.35
-0.26
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.441

> <PUBCHEM_SHAPE_VOLUME>
248

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$