4104747
  -OEChem-05181310583D

 79 81  0     1  0  0  0  0  0999 V2000
    3.1937   -1.3433   -2.4410 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    2.2410   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.8451   -0.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    0.2696    2.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -3.7220    2.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    3.0961    0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276   -4.2278    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6357    1.6593    0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    0.2550   -0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -3.6611    0.3779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    0.7691    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.0900   -0.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8047    0.2313    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    2.2918    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    0.9645    0.5617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9815    1.4263    2.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551    2.5844    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    0.4108    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920   -1.4807    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.6077    0.5748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3714    0.4312   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -1.7622    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.8683   -2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -0.8334    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -0.7555   -3.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -3.1391    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -2.1001   -4.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    0.2545   -3.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.1706   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -5.0000    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    2.3157   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705    0.3822   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    2.6723   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    0.7387   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -5.0315    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    1.8838   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    2.2658   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    4.2483    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4120    0.3333   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -0.1300   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   -0.6273    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7909   -0.0853    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.6652   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    2.8090    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    1.0511    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8408    1.3101    3.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    1.5731    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752    3.5540    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1750    2.5883    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -1.6268    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -2.2371   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.2018    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    0.8272   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    1.2124   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.6135   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -1.2845   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.0985    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -0.3892   -4.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854    2.8759    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -1.9975   -5.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -2.8293   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -2.5069   -3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4436    0.0043   -2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    1.2721   -3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073    0.2712   -4.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -3.0942   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -5.6584    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -5.3308   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    3.5485    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    0.1300   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -6.0552    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -4.6416    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037    3.3525   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    1.9370   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    4.7496    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    4.9633    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    3.9757    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -4.2751    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692    1.9292    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 59  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5 26  2  0  0  0  0
  6 31  1  0  0  0  0
  6 38  1  0  0  0  0
  7 35  1  0  0  0  0
  7 78  1  0  0  0  0
  8 37  1  0  0  0  0
  8 79  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 26  1  0  0  0  0
 10 30  1  0  0  0  0
 10 66  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 58  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 35  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 36  2  0  0  0  0
 33 69  1  0  0  0  0
 34 36  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4104747

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 -0.73
11 0.06
12 0.3
15 0.28
18 0.57
19 0.14
2 -0.68
20 0.42
21 0.3
22 -0.12
24 -0.29
26 0.62
29 0.08
3 -0.36
30 0.3
31 0.08
32 0.08
33 -0.15
34 -0.15
35 0.28
36 -0.14
37 0.42
38 0.28
4 -0.57
5 -0.57
57 0.15
59 0.4
6 -0.36
66 0.37
69 0.15
7 -0.68
70 0.15
78 0.4
79 0.4
8 -0.68
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 hydrophobe
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 25 27 28 hydrophobe
5 11 13 14 16 17 rings
6 12 15 19 20 22 24 rings
6 29 31 32 33 34 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
003EA22B00000002

> <PUBCHEM_MMFF94_ENERGY>
101.7791

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.215

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18123761846726925697
10190206 1 18270396238456798591
10369192 42 17750256814161414333
10906281 52 18198362804375158548
11135926 11 18333732412121890934
11331351 85 17696187002979655850
11763715 3 17772727417149662571
11796584 16 16056611944855044260
12160290 23 17464538985145619859
13540713 5 18200582619482773567
13782708 43 16951706692091329451
14400156 350 17555186757774717073
15351334 14 18334571318536058501
15361156 5 18057908989756332292
15842332 3 18058715937075365951
15927050 60 18337965570544301050
17980427 26 18412262843654449493
20505436 4 18130799928066476963
20511986 3 17560804311986339236
21033648 29 18266750254100485472
21756936 100 18343028817584619433
22182313 1 17023185973109089367
23559900 14 14476956766425792433
25147074 1 18130213866704475999
4015057 19 17843404239658827496
4516262 110 18409169892383236337
5265222 85 17827390926905643092
5385378 56 18335152955259051776
57527295 17 17918275389335846278
59755656 520 18261961863258671473
633830 44 18341901817897253293
6669772 16 18335709342919695334
6691757 9 18189604111964567856

> <PUBCHEM_SHAPE_MULTIPOLES>
742.91
16.07
5.55
3.28
1.92
5.89
-3.11
-11.35
-3.08
-7.98
3.84
6.96
2.18
-5.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1517.895

> <PUBCHEM_SHAPE_VOLUME>
435.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$