70876022
  -OEChem-04262410183D

 77 81  0     0  0  0  0  0  0999 V2000
    1.2104    3.9403   -2.1899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    4.4431    0.4449 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7959    1.0994    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445    2.9105    2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -0.8267   -1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -3.0395   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -0.2240    0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166    1.6284    0.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.8535   -0.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -2.7620    1.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -4.1252    1.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -0.8010   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -0.5287   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    1.2115   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749   -0.9183   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.1268   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    1.2077   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.7885    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650   -0.2914    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190    1.0225    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    3.0928    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    1.3887   -2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    1.4857    2.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    3.5067    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -1.9757    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.5470   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.5098   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -2.1977   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457   -1.6401   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.3618   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -3.3190    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.7474   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.4520   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    0.8970    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -3.5738    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -3.8030    1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    2.7815   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    2.2264    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    3.1687    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -4.1928   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.8917   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -0.4357   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -0.9437    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    0.5509   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972    1.3729   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    1.7615    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4853   -1.9786    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -0.8517   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -2.2061   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.7367   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921    0.1493   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    1.7606   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258    2.8433    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3253    1.7314    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577   -0.4201    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276   -0.7683    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -0.0708    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736    1.3076    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    3.4718    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    3.5653   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    1.0627   -3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    2.4388   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    1.1377    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360    1.0835    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    4.5931    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    3.2271    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    0.8958   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    0.6764   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -0.5509   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    1.1667   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787    0.1873    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -4.4495    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -4.4562    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    2.5288    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1279   -4.2727   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550   -4.0849    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -5.1105   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 39  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 32  1  0  0  0  0
  6 40  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 10 36  1  0  0  0  0
 11 31  1  0  0  0  0
 11 36  2  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 26  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 28  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 69  1  0  0  0  0
 31 35  2  0  0  0  0
 32 35  1  0  0  0  0
 33 37  1  0  0  0  0
 33 70  1  0  0  0  0
 34 38  2  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70876022

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
200
144
96
103
25
29
7
39
203
145
174
124
115
84
128
27
134
141
41
146
148
65
143
167
136
51
199
127
162
155
105
91
197
57
196
123
69
78
150
122
172
77
100
59
175
185
160
108
187
111
165
38
34
202
37
120
19
61
56
85
179
107
169
113
112
44
191
53
43
140
10
82
137
102
186
47
161
13
189
106
71
89
95
180
129
139
2
60
138
80
192
157
133
86
183
33
45
90
156
12
35
193
204
17
52
201
42
75
87
49
135
46
24
67
26
58
70
173
5
62
18
4
94
21
125
83
142
104
116
93
131
55
166
158
64
188
164
68
114
170
176
36
149
132
177
15
11
79
6
163
8
72
73
14
66
171
117
152
151
101
32
154
16
119
40
181
98
195
109
81
182
50
88
20
178
22
23
184
74
76
147
205
54
30
110
194
121
28
97
1
190
198
168
159
3
63
153
92
126
130
31
118
48
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.62
11 -0.62
12 0.27
14 0.27
15 0.27
16 0.37
17 0.27
18 0.28
19 0.28
2 -0.19
20 0.27
21 0.27
23 0.28
24 0.28
25 0.41
26 0.28
27 0.1
29 0.08
3 -0.56
30 -0.15
31 0.31
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 0.47
37 0.18
38 -0.15
39 0.19
4 -0.56
40 0.28
5 -0.36
6 -0.36
69 0.15
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.81
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
3 10 11 36 cation
3 9 10 25 cation
6 10 11 25 28 31 36 rings
6 27 33 34 37 38 39 rings
6 28 29 30 31 32 35 rings
6 3 7 14 15 18 19 rings
6 4 8 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
04397B7600000009

> <PUBCHEM_MMFF94_ENERGY>
131.0992

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18114169805842810375
10906281 52 18342186565976322900
1100329 8 18410017636568395964
11007060 377 18343022155742417297
11136131 41 17898006828501696347
12107698 1 18128531746820809463
13782708 43 11097858493262353998
14004853 49 17837771127883052113
14394314 77 18334292055129861780
14765038 42 18271250404599708017
14790565 3 18051976922333164197
15021287 119 17095246938195035844
15274700 242 18189893119823201608
15276724 80 18268987580000178204
16112460 7 18412824664306265656
19311894 1 18341900671277966767
20766409 102 18195250138676269940
23559900 14 17903911498364664634
7226269 152 18410287004644008118

> <PUBCHEM_SHAPE_MULTIPOLES>
769.39
17.82
6.06
1.91
38.67
1.42
-0.09
-5.73
-3.5
-7.1
-1.3
-2.92
-1.29
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1627.228

> <PUBCHEM_SHAPE_VOLUME>
433.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$