7601
  -OEChem-10261502293D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.5353   -0.9506   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -1.4591    1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -1.9022   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -0.5621   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -1.8830    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.1798   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.3346   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.2751    0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    0.3575   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.8394    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    1.2747    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -0.4608   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    0.9633    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    1.5959   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    1.8988    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    1.4195    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -0.3160   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    0.6242    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -2.1913   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -2.6694    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -2.8830    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.5944    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    1.1430   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.1251   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291   -0.9964    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.1322   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    1.8991    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -1.1985   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4542    1.1994    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    2.3246   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.8631    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    2.1510    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -0.9356   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    0.7367    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7601

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.14
5 0.28
6 0.2
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 8 9 13 14 15 rings
6 7 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001DB100000001

> <PUBCHEM_MMFF94_ENERGY>
39.1621

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 9871750191485285631
11089746 13 18201430381385761702
11405975 8 18341330076245997490
11595378 159 17168133503913202436
12596602 18 15719399455193666645
12633257 1 15864365644295452337
13103583 49 14996289080867969069
13544653 18 10881399828855081031
13675066 3 18335145327423682594
14123255 352 18412542102654953445
1420 369 8718819903812801513
14251758 9 18188199906503342586
14251764 38 18196368336867688584
14341114 328 16298394539218491517
15183329 4 18202004283527081854
15209294 21 18259981578566655943
15239154 128 18407758140252164578
17844677 252 18337678645258437250
18186145 218 18341896311564433586
193927 3 10087633840743064789
200 152 15626510492549538346
20281389 69 18408321098996169056
20645477 56 18411986866626507967
20645477 70 17346329197817539342
21033648 29 18130498734298889688
21279426 13 18339644421851789062
23198884 109 17060621079954454629
23402539 116 16845576409143903008
23402655 69 17847061099505252380
23559900 14 18131636682143079862
27216 239 18261115167182246873
2916195 48 18342453781123715728
5104073 3 18260828172307917915
5352402 22 13695861498308741152
59682541 35 18336560357046565241
633830 44 18336542819867056462
7062679 117 10159701308847418218
7226269 152 18411979161502794936
79837 15 17968662751494232322
90127 26 18335989769681156258

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
13.81
1.87
1.13
5.71
0.1
0.01
-5.99
-0.92
-1.54
-0.19
-0.33
-0.16
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.514

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
