76382334
  -OEChem-04252401113D

 50 53  0     1  0  0  0  0  0999 V2000
    3.3546    1.4882    1.6871 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554   -0.2189   -2.5090 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -1.8264    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -2.4486    1.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842   -0.0222   -0.5831 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8269    0.1713   -0.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -1.5770    1.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992    0.2148   -0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1854    1.7203    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6316    2.0846    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045    0.7809    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.1789   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -1.4283   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4138   -1.6195   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.6860   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -0.1777    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.0600    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    1.1885    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.5887    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    0.7871    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    1.6674    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -0.4246    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    0.9306    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -1.5224    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -0.8070   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    1.8913   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    0.1556   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    1.5056   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -0.3093    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496    2.2987   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    1.9655    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    2.5266    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    2.8170   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4884    0.3170    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108    0.9687   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.3355   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.2560   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484   -1.9952   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076   -1.8668    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    1.0761   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1117   -1.2303   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6279   -1.1387   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6289   -2.6878   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -2.1303    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    1.9121    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    2.7379    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -2.5074    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -1.8570   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    2.9536   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209    2.2586   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76382334

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
11 0.27
12 0.3
13 0.27
15 0.54
16 0.09
17 -0.15
18 -0.15
19 0.12
2 -0.19
20 0.1
21 -0.15
22 0.09
23 0.1
24 0.54
25 -0.15
26 -0.15
27 0.19
28 -0.15
3 -0.57
4 -0.57
40 0.37
44 0.15
45 0.15
46 0.15
47 0.37
48 0.15
49 0.15
5 -0.81
50 0.15
6 -0.73
7 -0.55
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
5 5 8 9 10 11 rings
6 16 17 18 19 20 21 rings
6 22 23 25 26 27 28 rings
7 1 7 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
048D807E00000008

> <PUBCHEM_MMFF94_ENERGY>
80.9249

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13479136812923742884
10299344 5 18410009927692624887
10533779 1 16444767162754395604
10638233 991 18407759248596826941
10906281 52 18341624676584755595
11007060 377 18261394473158217129
11724838 91 7925909275417485480
11796584 16 15769766992145633694
11991303 11 16988272183970222023
12166972 35 18131347549171460193
12236239 1 18342171155602197953
12730499 353 17240766151475566786
12788726 201 18059859402707574360
13533116 47 18115023005238464994
13668630 136 17561367287830370431
13782708 43 15625363771247666637
13914758 101 12967137090599909747
14251764 18 18409727370705934995
14347424 109 11671777166066375534
14461889 52 12396303659644503040
14849402 71 18336269033098648425
14856354 85 18342176700790255143
14933364 13 18272087206426795009
15183329 4 18131635564971567553
15188451 53 13254803408701756692
15461852 350 17846489337149677109
15475509 8 18342464728906279900
1577012 14 18409164390577167817
19377110 9 12757152397980562032
20105231 36 18342745156602118927
20567600 234 12179849420287129244
21033648 29 14202257088647419324
21150785 3 18334012813478012439
21267235 1 18201719587809987913
21521721 280 17603872182567092683
21781051 124 16845293907897330447
23081809 10 18334569119143491675
23522609 53 18265070067067931209
23559900 14 17131540739028280784
255183 451 18052823538441364350
29717793 49 17275386508459165552
3004659 81 18202282494286423504
328311 84 17561084730870008903
34797466 226 16515407343730862454
394071 54 16732708272214622828
4073 2 18040718103933251827
4093350 32 16845283982501955776
4340502 62 12540693717395694544
474113 269 12750966451216358268
59755656 215 15984825900234707677
6328613 192 18335141994697898577
70251023 43 17242726490930433146
8988823 20 12535622782969447152
9831232 110 18126002667770856766
9996256 80 18342168982496322011

> <PUBCHEM_SHAPE_MULTIPOLES>
546.12
23.39
2.13
1.43
28.12
0.09
0.39
-1.2
9.68
0.38
-0.49
-2.85
-0.12
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1169.072

> <PUBCHEM_SHAPE_VOLUME>
305.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$