12304985
  -OEChem-12171809303D

 42 44  0     1  0  0  0  0  0999 V2000
    3.2057    1.0236    0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   -0.0934    0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3432    0.6385   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    1.4093    0.6982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1040   -0.6974   -0.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2770   -0.3966    0.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3241    2.2958   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -2.2376   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9273    0.9484   -0.0267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1037   -1.6551    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    2.1757    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.5099    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    0.7266   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -2.7663    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.9464    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    1.0649   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.6267    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    1.8142    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.2955   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -0.3660    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    3.3280    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    2.1671   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -2.4471   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -1.7565    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -1.6787   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    3.0864    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    2.1883    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -0.3897    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    1.3766    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    0.4401    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.8422   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.5795   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -0.1759   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -3.7191   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -2.9091    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -2.8631    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -2.5377   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -4.0138   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    0.3033   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.9865   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    2.0275   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    1.8758    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12304985

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.09
13 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.19
42 0.4
5 0.09
7 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe
5 5 6 8 10 14 rings
7 2 4 5 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00BBC25900000001

> <PUBCHEM_MMFF94_ENERGY>
55.0114

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409167696942135612
104564 63 17761507175955733451
10967382 1 18411700958847766075
11206711 2 18049726522552197750
11680986 33 18410296891252989874
12423570 1 17342653362525148335
12524768 44 16685695018863144415
13140716 1 18196084662983390440
14181834 199 18190442897059379574
14251711 518 17260184394157733263
14614273 12 18118672451459971767
14761567 1 18341049708874749724
14817 1 10753686820224246606
15775835 57 18262806279672936036
16945 1 18411136956580092257
193761 8 18195526123760772234
20645476 183 17824279300029307012
20645477 70 18264204721799635729
22112679 90 17417230049677480941
22802520 49 17987541327798773478
2334 1 17835238226538214240
23388829 49 18053368908148331846
23419403 2 16101555410284622073
23557571 272 17695087860972281780
23559900 14 16612508214011428486
257057 1 17326602605741285451
2748010 2 18339929311032295514
2897 32 18050853221454656988
5255222 1 18337392759144728125
589210 1 18338234972130247082
7364860 26 18198625428096269986
81228 2 17688875662443720251
8272917 22 18270128886218682537

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.1
3.2
1.05
1.45
1.92
-0.37
-1.08
0.06
-0.77
0.11
0.11
-0.31
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.935

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$