71433902
  -OEChem-04242422073D

 76 81  0     1  0  0  0  0  0999 V2000
   -0.5511   -0.6920   -1.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    0.1488    2.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    0.9013   -0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -0.2034    0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -0.7796    0.5328 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -4.2272   -1.6638 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.8848   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    1.0325   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.5978    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    1.6646    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.1747   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    1.7120    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    3.3743   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845    1.0885    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    2.8688    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    3.9151   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    0.9967   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5348    1.6418    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9319    2.3371   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650    2.9812    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1696    2.8881   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271    0.5052    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056   -0.2752    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -0.0434   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593    2.9397    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -1.1329    0.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7812    0.5670    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    1.7744    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -0.5237    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -2.5102    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -3.1508   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -3.2136    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -3.7824   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -3.8938   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -2.7556    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -4.1400   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -2.9945    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -3.6763    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.0266   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    1.2954   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    2.2703    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    0.5787    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.5024   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.1916   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    2.7488    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    1.4457    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    3.9389   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    1.7865    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    0.6783   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    0.2415   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3609    0.9249    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3405    1.7681    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    4.9400   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1367    2.2197   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1096    3.0576   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    3.7389    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8930    3.3148    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108    3.8788   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0283    2.2393   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847   -0.4305    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6901   -1.0157    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658   -0.2059    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.8697    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -1.2313   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    0.3051    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -0.3284    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774   -1.3533   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5445    1.8006    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -3.1771    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -2.4269    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -3.9549   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -4.7276   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -2.2189    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -4.6700   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -2.6408    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -3.8493    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 29  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  4 65  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  5 67  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 72  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 16  2  0  0  0  0
 13 47  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 27  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 28  1  0  0  0  0
 25 63  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  2  0  0  0  0
 27 66  1  0  0  0  0
 28 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 71  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 73  1  0  0  0  0
 36 38  1  0  0  0  0
 36 74  1  0  0  0  0
 37 38  2  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71433902

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
148
26
135
56
143
66
102
111
54
63
38
80
116
171
100
164
88
10
85
60
106
58
45
29
25
156
124
129
150
30
78
145
113
43
37
72
160
52
39
96
163
103
13
151
134
73
139
77
44
93
99
167
48
127
147
128
168
172
5
11
19
65
35
175
23
166
176
112
2
14
169
92
125
84
98
50
126
17
165
36
130
158
107
123
69
46
133
24
97
86
91
105
55
20
68
115
31
122
94
142
21
144
132
141
34
138
159
61
90
59
75
70
89
121
95
64
28
118
170
161
82
18
120
136
140
8
131
15
71
137
49
79
149
27
155
174
32
22
67
117
47
119
162
152
104
4
173
53
101
41
57
42
6
12
81
74
146
108
153
51
114
33
40
154
157
87
3
62
109
83
110
7
16
9
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 -0.14
11 0.3
12 0.3
13 -0.29
15 0.03
16 -0.18
2 -0.57
22 -0.15
23 0.3
24 0.69
25 -0.15
26 0.36
27 -0.15
28 -0.15
29 0.57
3 -0.66
30 0.18
31 -0.18
33 -0.3
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.73
47 0.15
5 -0.73
53 0.15
6 0.03
60 0.15
63 0.15
65 0.37
66 0.15
67 0.37
68 0.15
7 0.28
71 0.15
72 0.27
73 0.15
74 0.15
75 0.15
76 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
5 6 31 32 33 34 rings
5 7 10 13 15 16 rings
6 10 15 22 25 27 28 rings
6 14 17 18 19 20 21 rings
6 3 7 8 9 11 12 rings
6 32 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0441FEAE00000001

> <PUBCHEM_MMFF94_ENERGY>
77.8511

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.081

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18411422778116571009
11135926 11 18412545393312617361
11297750 10 17680988487781138382
12422481 6 18040998500989137250
14017579 104 17986941042111984536
14918310 93 18114457843640298738
15160629 35 18058146449886185874
15420108 30 18340763831757767871
15439362 3 18409449155245691203
20554085 129 18060133258364523754
22889206 1 18041834017561466786
3411729 13 18335423452162521883
4112364 45 18342181008594817671
5265222 85 17975147744774386340
6371380 46 18200307848707464672
99344 41 18410854369697306505

> <PUBCHEM_SHAPE_MULTIPOLES>
750.36
20.43
6.33
1.56
28.72
5.25
-0.25
-29.26
4.23
-4.74
-1.28
0.89
0.32
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1630.958

> <PUBCHEM_SHAPE_VOLUME>
406.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$