67195764
  -OEChem-04192410313D

 70 73  0     1  0  0  0  0  0999 V2000
   -5.6658   -1.0049    2.4298 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    3.9611    1.8009 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    1.3445   -2.7650 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863    1.4565   -2.1707 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956    2.6194   -1.1083 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    1.1310   -2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.2753    1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -2.3676   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    0.3490   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -1.4519   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -1.5735    0.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608   -0.4530   -0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3799    0.5631   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    1.6019   -1.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3009    1.7059   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -1.0622    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -0.1278    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    0.7956    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.3300    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.0255    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -2.8369   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.8673    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -2.2396   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    1.2773    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -1.7751   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -4.0513    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   -3.4181   -1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -1.4034    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.9171   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -0.7095   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -1.8750    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.5442    2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942    0.2564   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.8239    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411   -0.9094    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    1.6565   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    2.4510    2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    0.1564    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    3.0909    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    1.3957   -1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2395   -1.2263   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    1.0379    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2273    0.0775   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    2.5580   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    2.4029    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    2.0296   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421   -0.3924    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305   -1.3070    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    1.8079   -3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    1.8518    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002   -2.6434    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -2.9372   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -4.6778    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.8488    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -4.6828    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -2.6891   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -3.7918   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -4.2591   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -0.6345    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -1.1164    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -2.3223    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.6146   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -2.6872    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    1.0694    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    3.3337   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    1.9296   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    0.6044   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    2.2459   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010    0.9042    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    2.6615    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 40  1  0  0  0  0
  5 40  1  0  0  0  0
  6 14  1  0  0  0  0
  6 49  1  0  0  0  0
  7 16  1  0  0  0  0
  7 51  1  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  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
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 52  1  0  0  0  0
 24 29  2  0  0  0  0
 24 32  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 34  1  0  0  0  0
 29 36  1  0  0  0  0
 30 33  1  0  0  0  0
 30 62  1  0  0  0  0
 31 35  2  0  0  0  0
 31 63  1  0  0  0  0
 32 37  2  0  0  0  0
 32 64  1  0  0  0  0
 33 38  2  0  0  0  0
 33 40  1  0  0  0  0
 34 39  2  0  0  0  0
 34 65  1  0  0  0  0
 35 38  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 39  1  0  0  0  0
 37 70  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195764

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
108
55
127
146
63
112
130
49
150
129
42
5
103
48
68
29
156
81
46
20
99
40
77
61
67
147
152
23
106
140
28
18
6
82
51
139
60
154
145
84
74
88
100
124
132
39
8
113
155
69
43
131
86
121
11
144
125
80
64
137
149
104
75
126
128
109
12
102
25
54
33
151
70
148
66
116
72
79
101
118
105
114
78
157
153
9
59
85
123
83
19
143
62
115
117
138
122
94
32
92
27
134
107
90
136
13
38
91
24
142
37
65
35
89
73
56
141
133
87
120
41
110
15
95
26
71
57
45
53
76
22
14
135
96
17
50
44
97
119
16
31
111
7
30
47
52
2
93
4
98
10
36
34
21
3
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 -0.62
11 -0.48
12 0.37
14 0.28
15 0.37
16 0.28
17 0.41
18 -0.15
2 -0.19
20 0.12
21 0.2
22 0.16
23 0.57
25 -0.14
28 0.3
29 -0.14
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 0.19
36 0.14
37 -0.15
38 -0.15
39 0.19
4 -0.34
40 1.16
49 0.4
5 -0.34
50 0.15
51 0.4
52 0.15
6 -0.68
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.68
70 0.15
8 -0.57
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
3 21 26 27 hydrophobe
3 9 10 17 cation
5 9 12 13 14 15 rings
6 10 17 18 19 20 22 rings
6 24 29 32 34 37 39 rings
6 25 30 31 33 35 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0401537400000001

> <PUBCHEM_MMFF94_ENERGY>
156.5766

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18410296917840107339
10290309 65 18409735027932036791
11135926 11 18130793347813310246
11505856 67 17344660113418605280
11513181 2 17630327433228101359
12788726 201 18059851719053006504
13690498 29 18125719238557548694
13726171 33 18114463358231419369
13911987 19 18342168948031264455
13947920 24 18261385612055824181
14068700 675 18270120244502026132
14840074 17 18342190989265409258
14856354 85 18129951186029698031
14931854 50 18199452304291574365
15183329 4 18273496797212968110
15274700 242 18337958865846365531
15276724 80 18341900727133926136
15484559 13 16039168953516889153
18603816 31 15482398568922959718
19311894 1 18058163002221346711
19958102 18 18271531892904185870
20775438 99 16762200623437190663
21792964 463 17386022680245977348
21814621 53 17240480273983408330
23559900 14 18200868604017052216
469060 322 17095819749709827065
504579 68 18187942685897581470
5265222 85 18335421326058602532
7226269 152 18341894103893266834
7237137 82 18409450323471332676
77296 10 17749387014849255642

> <PUBCHEM_SHAPE_MULTIPOLES>
754.26
15.42
4.11
2.18
23.37
0.22
0.22
-0.75
3.68
-3.97
-0.5
-1.57
-0.9
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1638.578

> <PUBCHEM_SHAPE_VOLUME>
415.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$