70007942
  -OEChem-04192415013D

 50 53  0     1  0  0  0  0  0999 V2000
    2.1297   -1.2865    0.0779 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -0.5744    1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -1.2395    0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    3.4736    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    3.1527   -0.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    1.2215   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253   -1.2127    0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.3876   -0.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    0.4671    0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    0.6447    0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6310    1.5604    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    0.7796    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -0.7201   -0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3507   -0.2402   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.5993    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -1.3617   -1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.2799    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.2621   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -1.9870    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -1.4152    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.3139    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -2.3691    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    2.6749   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    0.4888   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225   -0.4320   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928   -0.6650   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0469   -1.6521   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374   -1.9521    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.3861   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    1.9472    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    2.4088   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -1.5179   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    0.1321   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    0.5950   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186   -0.9762   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150   -2.1307   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759   -2.8638   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461   -1.2546    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -1.8362   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -2.2329    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    1.3164   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    2.2673    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    1.5065    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070   -3.1758    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -2.7253    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015   -0.1753    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    4.4178    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2786   -0.1858   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -2.0901   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337   -2.6321    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 47  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70007942

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.28
11 0.18
12 -0.18
13 0.65
15 -0.14
17 -0.09
18 0.12
2 -0.56
20 0.46
21 0.3
22 0.28
23 0.81
24 0.71
25 0.05
26 -0.15
27 -0.15
28 -0.01
3 -0.56
4 -0.65
41 0.4
46 0.37
47 0.5
48 0.15
49 0.15
5 -0.57
50 0.15
6 -0.57
7 -0.28
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
3 4 5 23 anion
5 1 12 15 17 18 rings
5 7 25 26 27 28 rings
6 2 10 11 12 15 20 rings
6 3 13 14 16 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042C3C8600000001

> <PUBCHEM_MMFF94_ENERGY>
46.9222

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.169

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 16660640722627223005
11135609 99 18272650190033378694
11386260 185 16950568821840990756
11963148 33 18341045212424929574
12166972 35 18334860532400744773
12645989 146 18408605876950267677
13668630 136 18342738511849199503
13782708 43 18187083966556795307
13862211 1 18411702050207114336
14068700 675 18343585114312498128
150020 25 17967525814523004759
15064986 266 18186241737272732329
15183329 4 17458344113232996746
15849732 13 17989202634049553470
15979999 66 18259984868818379108
16991971 28 18341619196364838862
18681886 176 18343295968217611691
20028762 73 18202565068390127654
2026 5 18343018870420146607
21033650 10 16660919973233204893
21130935 74 17845095057099493962
21150785 3 17312823779504194767
21267235 1 18342179972985290683
23522609 53 18123224296609004776
23559900 14 18336265746778449016
23569917 315 18272377417310152750
23569943 247 17697614194985179646
23576562 1 17023479671024810551
3004659 81 18335415790420601737
335352 9 18408047321170558710
3383291 50 18131632287859494439
406291 66 18273211997762823807
4169191 19 8862948269191472827
484989 97 18262244438264481483
54039377 194 18202846574043344351
5718773 13 18411980234917291634
6004065 56 18413670210628718882

> <PUBCHEM_SHAPE_MULTIPOLES>
534.9
23.64
2.79
1.1
15.37
1.89
0.2
-19.53
6.82
-2.33
-0.26
0.25
-0.11
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.501

> <PUBCHEM_SHAPE_VOLUME>
298.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$