12999
 OpenBabel05082101303D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.3043   -0.8914   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.1659   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.7914   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    2.1239    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.8581   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    1.4386    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -0.3882    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    0.2439    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.3045   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -0.4347    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -2.5271    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386   -1.1026   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -0.9734   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.3001    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    0.8021   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    2.6981   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550    2.1082    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    2.4954    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.9947   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    0.5675   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.4010   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    1.1182   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.1670    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -0.0902    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -0.9632    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.5614    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -0.5173    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.6287   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -0.7558   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -1.2904    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    0.2845    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -3.1171    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636   -2.2367    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -3.1679    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175   -1.4199    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039   -1.1723   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583   -0.6672   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12999

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
10 0.28
12 -0.07
13 -0.3
35 0.15
36 0.15
37 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000032C700000009

>  <PUBCHEM_MMFF94_ENERGY>
9.9913

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18412821413099879660
10730089 88 17458621181916056085
11159736 12 18343585139722851816
122479 349 9799687091267979996
12390115 104 9150877434400677640
12410352 35 18130786801876638047
12555020 224 18260828207100295763
12596602 18 17203891843058279826
13237642 15 13110970846448060053
1420 369 18272371962283831158
14251752 14 18341892966586672413
1798214 20 18411136969586001631
20621476 51 18272649021791795863
20621476 78 18340758286996900951
20621476 91 14620218798314415039
20645477 70 18115028618396418512
20671657 53 18340772640988645929
23253445 4 12391519715365322223
23272321 79 9007052470555966349
23403322 49 18409168792243256969
23500284 214 10087634892857305388
23622692 118 18411136896977940964
2871803 45 18113054926579273482
3286 77 17704069603374980704
4259306 186 18334298664720416630
4463277 69 18409452487923827356
5207 123 18334572417135010676
573450 72 17560531654972632729
57583515 39 18411411817549669455
59682541 52 18264755727417411143
76465 3 18413670197226767728
960060 61 18113340838109527604

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
12.11
2.43
1.07
2.58
0.1
0.03
10.41
-2.92
-2.34
0.04
0.97
0.17
-1.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.773

>  <PUBCHEM_SHAPE_VOLUME>
168.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
