53347942
  -OEChem-04262422483D

 68 71  0     0  0  0  0  0  0999 V2000
    3.6024    1.2317   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.3763   -0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5826    1.3379   -1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939   -0.2442    0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -0.7695    0.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659    1.4677    0.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    1.0271    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    0.4775    0.6580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    1.7557   -1.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    1.6928   -1.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   -2.0442    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -3.1744    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -2.2884   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    2.2298   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -4.5388    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -3.6544   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -4.7791   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    3.1204    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    1.3292   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    2.2099    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636    1.0384    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.2083    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.0296    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -0.5325    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.8378    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    0.9226   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    0.6247    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857    1.1291   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -0.1692    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6287    0.8397   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -0.4585    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    0.0459    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9432    0.5361   -2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5739   -1.0622    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -2.0331    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -3.2106    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -3.0123    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -1.5098   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -2.2366   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    2.8222   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -5.3281    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -4.6020    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -3.6677   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -3.8241   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -5.7348   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -4.8583   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    3.9241    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    3.5840    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628    0.4103   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6652    1.8727   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143    1.8406    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    2.7494    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2552    0.9211   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    0.1054    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.8970    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -0.3101    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    1.2038    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.9835    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    1.6357   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    1.7510   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -0.5786    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -1.0810    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7177    1.0639   -2.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444   -0.4282   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789    0.3813   -3.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1397   -2.0622    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2737   -0.5741    2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6605   -1.1908    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 32  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 25  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  2  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347942

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
78
129
8
40
118
66
103
47
68
60
86
71
84
126
77
19
131
57
107
122
46
95
80
130
63
48
108
14
81
70
69
106
113
26
53
110
58
83
82
90
27
49
128
117
37
92
28
102
121
59
124
17
18
56
99
112
23
120
109
91
72
132
76
41
74
54
30
67
133
115
21
11
44
4
93
24
114
3
34
97
61
42
101
45
75
104
33
79
105
65
35
88
6
89
52
94
87
119
50
116
73
20
39
25
125
98
38
5
32
13
51
111
12
31
62
1
10
96
16
55
22
64
43
123
7
36
100
15
85
9
29
127

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.23
11 0.3
14 0.3
2 -0.57
22 0.36
23 0.57
24 0.57
25 0.32
26 0.46
27 0.05
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 -0.15
32 0.08
33 0.28
34 0.28
4 -0.36
5 -0.66
57 0.37
6 -0.73
60 0.15
61 0.15
62 0.15
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 8 10 26 cation
5 14 18 19 20 21 rings
5 7 8 9 10 26 rings
6 11 12 13 15 16 17 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
032E066600000002

> <PUBCHEM_MMFF94_ENERGY>
87.8395

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18195529181709460920
10165383 225 18342177804333151344
10299344 5 15554735481611502108
10319688 140 18199472073994642334
10674148 151 15123792890500476656
10835480 77 18187358801883779717
11135926 11 18410003368839818551
11181472 205 18057889048507954873
11475781 23 17095798820634829101
11719270 70 18334576854564175512
12522641 33 18412265052322564198
12539765 74 17385727997980423946
13150687 139 18060148652566503838
13533116 47 18131348562451042443
13540713 4 18043523919677700612
13540713 5 17630336229241774840
13782708 43 18267022748643126871
14118638 360 18272933778619457809
14150023 79 18408886218583567850
14461889 52 18113341933278722059
15183329 4 11959742567841024512
15328684 2 16773525347920629411
15347591 1 18268432322275616185
16990366 60 17900538974296559298
19315958 150 18411987940821740075
22149856 69 18263380139487062761
22224240 67 18411136978587659360
23081809 10 17632292329769225209
23522609 53 17345773905595517809
23559900 14 17823152132891035567
24771750 20 17607263231316054757
3178227 256 18339928211753121120
335507 130 18188213199748610749
4073 2 18333453123684285595
4403749 210 18121498214055871584
46194498 28 18267020557845711670
4874694 18 18186795890647971059
54076057 127 18202292389569638366
5758199 1 18272091625462995608
59682541 35 18260551172845352489
6669772 16 18410014325391684462
9962374 69 18057590002144920335

> <PUBCHEM_SHAPE_MULTIPOLES>
646.34
27.22
4.31
1.57
25.35
7.02
-0.31
-16.84
2.54
-11.2
-0.69
2.59
0.31
3.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.493

> <PUBCHEM_SHAPE_VOLUME>
364

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$