68884924
  -OEChem-04232414073D

 68 71  0     0  0  0  0  0  0999 V2000
   -3.9921    0.9779    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3895   -2.0563   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -0.7040   -0.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -1.0508    0.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -1.3226    0.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070    0.8697   -0.7873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -0.6925    0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451   -1.9284    0.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -0.1313    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    0.2054   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.1918   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    0.6143    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.5858   -1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    1.2202   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.7669    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.3733   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -0.1411    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -0.9594    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    1.1997   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    0.2914   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191   -0.0953    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    2.4619   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9438    0.6474    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038    2.8235   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922    1.9155   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.8537    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919   -2.0023    2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677   -0.7896   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    1.2001    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9750    1.8012    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8200   -0.1885   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0235    1.1069   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1943    3.1860    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5178   -2.6876   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6070   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    0.7454   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -1.9875   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -1.6692   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    1.4156    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -0.0700    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -1.3836   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    0.0850   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    2.0211   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    1.7016    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -0.0913    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -1.7041    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -1.6218   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -1.9556    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642   -1.6373   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    3.1909   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609   -0.0391    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455    3.8156   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287    2.1946    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913   -3.3549   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380   -2.3322   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -3.6338    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   -1.0045    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -2.4931    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829   -2.5698    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    1.7950    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6810   -0.6647   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0044    1.5632   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2624    3.1793    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713    3.8428    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1170    3.6218    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1968   -3.6855   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8440   -2.1590   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3320   -2.8307   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 28  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 47  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 48  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 49  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 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>
68884924

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
43
81
15
112
121
33
104
60
132
130
91
114
30
82
142
111
35
63
125
97
64
21
75
94
13
16
47
78
51
41
36
141
135
74
84
139
62
58
90
122
100
143
107
102
79
77
144
83
3
80
44
109
103
12
32
140
113
50
92
136
45
138
98
9
134
95
127
42
56
40
59
53
126
46
99
14
20
108
118
76
124
6
86
34
38
52
7
117
29
54
115
110
65
37
23
49
18
57
101
120
106
116
55
131
1
27
66
105
137
67
17
26
85
123
4
88
28
70
129
39
133
19
72
96
25
11
93
87
2
8
73
61
24
10
31
22
69
48
119
128
68
71
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.37
15 0.3
16 0.72
17 0.69
18 0.41
19 0.31
2 -0.36
21 0.12
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.37
27 0.37
28 0.08
29 -0.15
3 -0.87
30 -0.14
31 -0.15
32 -0.15
33 0.14
34 0.28
4 -0.73
47 0.4
48 0.37
49 0.37
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.62
60 0.15
61 0.15
62 0.15
7 -0.55
8 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 7 donor
4 3 5 6 16 cation
6 19 20 22 23 24 25 rings
6 21 28 29 30 31 32 rings
6 5 6 16 18 19 20 rings
6 9 10 11 12 13 14 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>
12

> <PUBCHEM_CONFORMER_ID>
041B19BC00000005

> <PUBCHEM_MMFF94_ENERGY>
124.643

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 47 16878235164569820153
11135926 11 16877943820343585043
11181472 205 18340778035335499696
11719270 70 17918277532303410270
12082328 90 18411980270100015079
12089408 11 18412825781387730307
12373685 5 18410854377886951003
14118638 360 15697731311342124775
14251764 18 18411139155645214605
14347424 109 18333731313148112592
150020 25 13686299075889168829
15131766 46 18122063371781648180
15461852 350 18060142072186001879
15554971 5 18410012135126434513
15840311 113 18187369818057746972
15979999 66 18059856194847812313
16120349 18 18334293210449937724
17686467 74 18337107982214087505
19315958 150 17748832942888510962
21095086 128 9871750183027375621
2747138 104 14979962492515061451
3633792 109 18260833683067027754
395649 100 18338797918843658255
44280117 145 18272651295147839383
6009941 240 17531253906060065017
99344 41 18341613694517332271

> <PUBCHEM_SHAPE_MULTIPOLES>
658.08
36.62
2.82
1.37
30.51
0.42
-0.18
4.77
-0.1
-1.29
0.04
-0.22
-0.47
-5.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1401.864

> <PUBCHEM_SHAPE_VOLUME>
364.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$