3179382
  -OEChem-04192422273D

 65 68  0     1  0  0  0  0  0999 V2000
    8.7560    1.3526   -2.4128 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -0.3017   -0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    2.4068   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    4.3288   -0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4512    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.6419    1.8505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -2.3950   -0.7715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -1.4128    0.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -0.7451   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -1.8863    1.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -1.5129    1.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -1.7276    1.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6675   -1.6946   -2.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498   -2.4800   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.4011    2.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -2.2881   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -1.3790   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -1.9793    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    1.4725    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -0.4980    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201   -1.8043   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -3.9027   -1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705   -1.6134    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.3472    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    2.5938    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    2.3573    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280    3.4547   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    3.6027    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429    3.6588   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -0.8340    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -0.2702   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    0.4152   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8818   -0.4070    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276    0.9635   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    0.1413   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267    0.8265   -1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -2.6418    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -0.6705   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -1.6103   -3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4676   -2.5423   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    0.8732    3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    0.0324    3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -3.2842   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -1.6518   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -3.2652   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -2.0775    3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -2.9446    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -1.2628    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4747   -1.7299   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705   -0.7919   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8630   -2.3665   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275   -3.8979   -3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -4.4782   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737   -4.4457   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -1.6818    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -2.5684    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036    0.5192    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    2.6943    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    4.4691    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706    4.3197   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    3.4666   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    0.5411   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -0.9354    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    1.4971   -3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9653    0.0350   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 17  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  2  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  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 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  2  0  0  0  0
 25 58  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 36  2  0  0  0  0
 34 64  1  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3179382

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.42
11 -0.23
12 0.36
15 0.44
16 0.3
17 0.57
19 -0.14
2 -0.57
20 0.57
23 0.32
24 -0.15
25 -0.15
26 0.08
27 0.08
28 -0.15
29 0.56
3 -0.36
30 0.46
31 0.05
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.19
4 -0.36
45 0.37
5 -0.57
57 0.15
58 0.15
59 0.15
6 -0.66
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.73
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 14 21 22 hydrophobe
3 9 11 30 cation
5 3 4 26 27 29 rings
5 8 9 10 11 30 rings
6 19 24 25 26 27 28 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0030837600000001

> <PUBCHEM_MMFF94_ENERGY>
82.1946

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.977

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17917715721138502555
11227688 84 15195016981641528526
11477941 20 18410578417568847861
11621639 254 18260838128495835661
12788726 201 18337940243332964571
13673619 4 16558755667234952818
13690498 29 18131064969607178838
14202776 33 18335415730396723853
14294032 229 18200600194509885729
14556957 393 18334863852314921988
14930077 153 18334858307849986501
14950920 106 8862358930373071534
15705408 1 17690531493355328639
20511986 3 18040437647233061528
21033648 29 14201398292297759394
249057 25 18041262293659382594
255183 451 17768512139579524303
44249763 50 18343576353153798480
46194498 28 17488734718442217704
563151 97 18260549996267250570
58260988 114 11095877168412942253
6086070 43 18272366452721758960
7237137 82 18273493459675063763
999808 66 14476969982145734998

> <PUBCHEM_SHAPE_MULTIPOLES>
680.23
20.44
4.58
2.69
42
3.4
0.19
-3.54
-17.74
-12.02
-1.89
0.35
-0.72
-3.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1454.648

> <PUBCHEM_SHAPE_VOLUME>
377.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$