70890533
  -OEChem-05062405333D

 43 45  0     1  0  0  0  0  0999 V2000
   -0.2410    2.8331    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    2.7285   -0.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    0.8077    0.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -1.3152   -1.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.3677   -0.6012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5176    0.6714    0.2577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1422    2.5987   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    1.3600   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    1.7634    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.8333    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    0.9579    0.9489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3681   -1.6295    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.2323    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.5223    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -3.0090    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -2.6610   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -3.5426   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    0.8607   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -1.0650    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.1917   -1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -1.7340   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.1058   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    0.7395   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.9121    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    3.5211   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    2.4166   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    1.3271    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2635    0.9181   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    3.2310   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.0643   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    2.0276    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -1.2077    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.4838    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    0.5575    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    1.1921    2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -3.6671    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -3.0264   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -4.6148   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    1.8705   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -1.5980    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    0.6805   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425   -2.7460    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -1.6272   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70890533

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.17
11 0.44
12 -0.15
13 -0.14
15 -0.15
16 0.16
17 -0.15
18 -0.15
19 -0.15
2 -0.9
20 -0.15
21 -0.15
22 -0.15
29 0.36
3 -0.73
30 0.37
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
5 0.06
6 0.14
7 0.27
8 0.27
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
5 2 5 6 7 8 rings
6 13 18 19 20 21 22 rings
6 4 10 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0439B42500000004

> <PUBCHEM_MMFF94_ENERGY>
53.7025

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18409733954316248206
107951 10 17896049736870137659
10928967 22 18130517443419992198
11552529 35 17845940756800949971
11578080 2 17845365716599286177
12549972 3 17703776033612115865
12553582 1 18117554239782128395
12633257 1 16629423491206936187
12714826 92 18413113882844734184
13257819 37 17968929774627996349
13785724 45 17904781212479265915
14251740 79 18197224650567554058
14251751 93 18260831458263613266
14251757 5 18408891710938949360
14429115 67 17199941477936497487
15415430 112 18333734610781240552
15475509 8 18268137825438306871
16752209 62 18189878877801402745
18785283 64 16606316868082241949
20681677 155 18336827498509737136
20693207 138 18272363192024078592
20775530 9 18128819835699210130
221490 88 18340492265808074904
22393880 68 18335992991418454622
22849339 104 18339093604722368255
23379529 103 18271823293682537190
23557571 272 18269821134183844472
23559900 14 18342170043348398368
23728640 28 18408887309082930131
238078 22 18341342153630847144
26353 1 17532358967012681365
3298306 158 18049996701960014231
3411729 13 17689724056884431217
44062 13 18411423878008039494
469060 322 12830075350809094817
484985 159 17559976358171462690
4921388 177 18334299755578819396
508706 21 18343026566500173614
5309563 4 17904488750395885267
574716 61 17385735728652609838
613672 6 17834375097379468627
633830 44 16732995189226159028
9709674 26 18341037627142522905

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
9.6
3.77
1.49
11
1.29
-0.43
3.22
3.16
-5.07
0.35
0.59
0.08
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.557

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$