60604934
  -OEChem-04182414213D

 67 70  0     0  0  0  0  0  0999 V2000
   -1.7326   -3.4724   -1.6178 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -2.2809   -1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    0.6575    2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    1.1003    0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    2.2666   -1.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -2.3686    0.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -2.3364    0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.6010    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    2.7407   -2.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    2.0231    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.8607   -2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    2.7305   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.2336   -2.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    2.8003   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    1.9972   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    0.6355   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    2.6149    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301   -0.1085    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    1.8710    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    0.5092    1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -1.5644    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -2.6518   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -3.5037    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -3.3125   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -2.3306   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -1.4447   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -4.0321   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.8112    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -1.2225   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259    0.0447    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732    0.2669    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -0.3668   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    0.3768    3.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456    2.4766    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    2.1987    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    3.6894    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    3.7991   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    2.6614   -3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    2.1558    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    0.9436   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    0.8101   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    1.9003   -3.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    2.6004   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    3.8114   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    3.0074   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    1.3595   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    3.8653   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    2.7436   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    0.1646   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    3.6746    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    2.3518    2.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160   -0.0582    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -1.7400   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -1.9440    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -2.7124    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -3.2764    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -4.5528    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -4.8333   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -1.0173    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -1.6608   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762   -0.1930   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    0.9489    4.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.7224    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.6802    3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851    3.0020    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    2.5909   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    2.9185    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 55  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 32  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60604934

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
14 0.41
15 -0.14
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.44
22 0.57
23 0.24
24 0.05
25 0.33
26 0.05
27 -0.11
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 -0.15
33 0.28
34 0.28
4 -0.36
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
55 0.37
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 -0.57
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
5 1 7 24 25 27 rings
6 15 16 17 18 19 20 rings
6 26 28 29 30 31 32 rings
7 5 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039CC20600000001

> <PUBCHEM_MMFF94_ENERGY>
92.1974

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18054211401049952490
11513181 2 18060423512334139142
12422481 6 18187650176211396745
12633257 1 18339642355893554308
13122387 1 17328852211359361230
14279260 333 16806703137554225544
14725015 67 17971467399423690371
14840074 17 18333735736210170244
15001296 14 18337383941545091368
16112460 7 18267580398480408232
16120349 306 18341889735895579395
161222 619 16826440212348103777
20511986 3 17917418835428730353
20764821 26 18263624260921820342
21796203 349 17896907502253930360
21857420 4 13500176672454655980
245318 6 18339655523820126415
25265897 201 17486803979786716966
338550 245 18335421266187691940
4112364 45 17628096516242053441
463206 1 18338229496230963448
550186 83 17603853508281897984

> <PUBCHEM_SHAPE_MULTIPOLES>
671
11.95
5.31
2.4
0.4
3.3
-0.7
-4.77
-6.36
1.68
2.32
-1.35
-1.35
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1408.764

> <PUBCHEM_SHAPE_VOLUME>
379.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$