14180
  -OEChem-03112021433D

 37 38  0     1  0  0  0  0  0999 V2000
    3.5269    1.6591    0.0480 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4965   -1.2511    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -4.1016    0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -3.4234   -1.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    0.3149    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    0.9797   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    2.5001    1.2479 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7535    2.2679   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    3.7274   -0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.7908    0.3902 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6962    3.1449   -0.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -2.8689   -0.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3187   -2.3865   -0.8018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6344   -1.7829    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7060   -1.8080    0.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3037   -0.6422   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.4875    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -1.1693    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    1.4587   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -0.2410    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    1.0861    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    2.8392   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -3.0338   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -1.6150   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -2.1828    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.5678    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -0.1502   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.0175   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -4.3579    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -4.1254   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.6745    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -2.2166    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220   -0.5447    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    1.8125   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    0.5625   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    2.4860   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    4.1032   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  6 35  1  0  0  0  0
  9 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
14180

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.44
10 -0.21
11 -0.8
12 0.28
13 0.28
14 0.28
15 0.77
16 0.28
17 0.21
18 0.21
19 0.09
2 -0.56
20 -0.15
21 -0.15
22 0.54
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
36 0.37
37 0.37
4 -0.68
5 -0.55
6 -0.77
7 -0.95
8 -0.95
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 8 anion
5 2 12 13 14 15 rings
6 10 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000376400000001

> <PUBCHEM_MMFF94_ENERGY>
42.273

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.028

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410008862208374229
10608611 8 18049724014697536947
10616163 171 18335706030945989641
10670039 82 18261406571902235636
10871710 139 17978793733220198150
1100329 8 17617941769854310243
11221954 11 18263087608683860865
11578080 2 16444739446607279111
116883 192 16324000738868598678
12173636 292 18268424814387777174
12403260 363 18265319617351880851
12553582 1 17472709499180676452
13140716 1 18119534228422119425
138480 1 17618221711215868780
14026960 21 18409733932783162083
14223421 5 18263932029535342093
14251757 17 17985851267063674542
14466204 15 18265328401166636954
14648413 74 17978511936295318851
14790565 3 18339372984346173977
17492 54 18265881622786777367
17980427 23 17689397561273877827
19591789 44 18049729808565948433
19930381 70 18410292493327654953
20567600 299 17909817748300552656
20621476 13 17615960019934908228
21524375 3 18411705387244099346
21618674 68 18339079285823284871
21860390 5 17406543715351245253
22113638 7 18119809363705620693
23227448 37 18055351598354452748
23419403 2 14816085399659303139
23557571 272 17697326466582610096
23558518 356 18115596937423138601
23559900 14 17979626841275501851
238 59 17904449971067000861
350125 39 18338805493999676442
3524813 1 18343020033970596696
44154327 71 18336833081871951365
5939293 188 17688583871129585778
6287921 2 18267879293332365765
7097593 13 17246661569414997891
7364860 26 18123754153653644190
7808743 9 18050286166061835184
81228 2 17693646430759879306
9709674 26 18122061992943359151
9981440 41 18334574646360395738

> <PUBCHEM_SHAPE_MULTIPOLES>
399.68
7.08
4.97
0.92
2.75
0.5
0
-5.75
-0.44
0.45
0.96
0.33
0.1
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.371

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$